UCSF

ZINC06845076

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 27th, 2006 40 Yes

Popular Name: beta-Carotene beta-Carotene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145033-07-4 , 6811-73-0 , 7235-40-7 , [7235-40-7]

Other Names:

"¦Â-Carotene, 97%"

(all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene); 1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene; 1,1'-(3,7,12,16-Tetramethyl-1,

(all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis;(all-E)-1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-Cyclohexene;All-E-b-Carotene;All-epsilon-beta-Carotene;All-tran

.beta. Carotene; .beta.,.beta.-Carotene; 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene); all-E-b-Carotene; all-E-beta-Carotene; all-epsilon-beta-Carotene; all-tr

.beta.,.beta.-Carotene, neo B; 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene); Beta,beta-carotene; Provitamin A; all-trans-beta-carotene; beta-Carotene; beta-Car

.beta.-Carotene

1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene); all-trans-beta-carotene; beta-Karotin

13-cis-beta,beta-Carotene

7235-40-7; C02094; all-trans-beta-Carotene; beta-Carotene

7235-40-7; CPD1F-129; beta-carotene

9-cis-beta,beta-Carotene,radicalion(1-)

?-Carotene

B-Carotene

Beta Carotene

Beta Carotene (FDA

Betacarotene (FDA

Carotene skeleton

CHEBI:40987; CHEBI:12392; CHEBI:22834; CHEBI:10355

INN)

β-carotene

MFCD00001556

SOLATENE

USAN

USP

USP); Betacarotene (INN)

¦Â,¦Â-Carotene, Provitamin A, Solatene, ¦Â-Carotene

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.84 25.65 -2.78 0 0 0 0 536.888 10 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links ACOX_SYNY3; CCD7_ARATH; CCO_MYCTU; CRTW_HAEPL; CRTW_PARS1; CRTW_PARSN; CRTY_ESCVU; CRTY_HALS3; CRTY_HALSA; CRTY_PANAN; CRTY_PARSN; CRTZ_ESCVU; CRTZ_PANAN; CRTZ_PARS1; CRTZ_PARSN; D27_ARATH; D27_ORYSJ; HMN10_HUMAN; HMN1_HUMAN; HMN2_HUMAN; HMN3_HUMAN; HMN4_ ChEBI
Patent Database Links EP1072254; EP1516542; EP1586371; EP1681060; EP1716846; EP1759700; EP1779858; EP1982690; US2001008644; US2003044495; US2003044499; US2005009870; US2005014786; US2005080087; US2006135822; US2007184114; US2007191307; US2007191432; US2007191476; US2007196445 ChEBI
Target Others Selleck Chemicals
Therapy provitamin A SMDC Pharmakon
Reactome Database Links REACT_25117 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50518-2-O Human Herpesvirus 4 (cluster #2 Of 5), Other Other 13 0.28 Functional ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 5), Other Other 6300 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 6300 0.18 Functional ≤ 10μM
Z50518 Z50518 Human Herpesvirus 4 12.7 0.28 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Retinoid metabolism and transport

Analogs ( Draw Identity 99% 90% 80% 70% )