Capsanthin
PubChem CID: 5281228
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| Compound Synonyms | Capsanthin, 465-42-9, all-trans-capsanthin, Capsanthin/capsorubin, all trans Capsanthin, EINECS 207-364-1, (3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one, UNII-420NY1J57N, CHEBI:3375, HSDB 7977, 420NY1J57N, 3,3'-Dihydroxy-beta,kappa-caroten-6'one, beta,kappa-Caroten-6'one, 3,3'dihydroxy-, DTXSID10905012, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-((1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl)-19-((R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one, 2,4,6,8,10,12,14,16,18-NONADECANONAEN-1-ONE, 19-(4-HYDROXY-2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-1-(4-HYDROXY-1,2,2-TRIMETHYLCYCLOPENTYL)-4,8,13,17-TETRAMETHYL-, (ALL-E)-, 2,4,6,8,10,12,14,16,18-NONADECANONAEN-1-ONE, 19-(4-HYDROXY-2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-1-(5-HYDROXY-1,2,2-TRIMETHYLCYCLOPENTYL)-4,8,13,17-TETRAMETHYL-, CAPSANTHIN [MI], UPCMLD-DP025, SCHEMBL117691, SPECTRUM1505276, CHEMBL1519371, UPCMLD-DP025:001, VYIRVAXUEZSDNC-RDJLEWNRSA-N, DTXCID401334125, Capsanthin, >=90.0% (HPLC), LMPR01070265, AKOS040761459, CCG-214238, FC69781, SDCCGMLS-0066894.P001, NCGC00161603-01, HY-125711, CS-0093389, NS00013435, 3,3'-DIHYDROXY-beta,kappa-CAROTEN-6'ON, C08584, D89295, A827066, Q425431, SR-05000002758, SR-05000002758-1, 3,3'-DIHYDROXY-.BETA.,.KAPPA.-CAROTEN-6'ON, .BETA.,.KAPPA.-CAROTEN-6'ONE, 3,3'DIHYDROXY-, (3R,3'S,5'R)-3,3'-DIHYDROXY-.BETA.,.KAPPA.-CAROTEN-6'-ONE, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-1-nonadeca-2,4,6,8,10,12,14,16,18-nonaenone, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1R,4S)-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one, 207-364-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1 |
| Np Classifier Class | Carotenoids (C40, β-κ) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=CC=CC)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P51450, Q9Y6L6, Q9NPD5 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O3 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC1=CCCCC1)C1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYIRVAXUEZSDNC-RDJLEWNRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.475 |
| Logs | -5.468 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.087 |
| Synonyms | 13-cis-capsanthin, capsanthin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C)=O, CO |
| Compound Name | Capsanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Lipinski Rule Of 5 | False |
| Esol | -9.418287000000003 |
| Inchi | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Baccatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Capsicum Festigiatum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Capsicum Minimum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Capsicum Tetragonum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cochlospermum Vitifolium (Plant) Rel Props:Reference:ISBN:9770972795006 - 10. Outgoing r'ship
FOUND_INto/from Tabebuia Aurea (Plant) Rel Props:Reference:ISBN:9788185042145