barringtogenol-C 21-angelate
PubChem CID: 21633166
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| Compound Synonyms | barringtogenol-C 21-angelate, CHEMBL450240, SCHEMBL4278231, CHEBI:177581, 3,16,21,28-Tetrahydroxyolean-12-en-22-yl (2Z)-2-methyl-2-butenoate, [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | C/C=CC=O)O[C@H][C@H]O)[C@]CO))[C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC%10C)C)))))C)))))))))/C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H56O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJSCBAFROHXGCX-MAVWQDHUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.447 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.388 |
| Synonyms | 3β, 16α,22α-28-tetrahydroxy-21β-angeloyloxy-olean-12-en (barringtogenol b), barringtogenol b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC=C(C)C, CO |
| Compound Name | barringtogenol-C 21-angelate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 572.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.165827400000001 |
| Inchi | InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-/t22-,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Assamica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aesculus Californica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Aesculus Carnea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Aesculus Chinensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Aesculus Glabra (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aesculus Indica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Aesculus Turbinata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Asculus Hippocastanum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053; ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Careya Arborea (Plant) Rel Props:Reference:ISBN:9788185042084