(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 69569689
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| Compound Synonyms | SCHEMBL5797165, DTXSID901239471, 26532-66-1, (2I+/-,3I(2),6I(2))-2,3,6-Trihydroxyurs-12-en-28-oic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | O[C@@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@H][C@@H]C6)O))O))))C))CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRACWYWAPQQRKC-QZSWZRGBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -4.065 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.133 |
| Synonyms | madasiatic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.836046200000002 |
| Inchi | InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19-,20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Clypeolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Athanasia Crithmifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bystropogon Origanifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cardamine Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cerbera Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Codonocarpus Australis (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Diospyros Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dipterocarpus Turbinatus (Plant) Rel Props:Reference:ISBN:9788185042145 - 14. Outgoing r'ship
FOUND_INto/from Euonymus Nanoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Jacobaea Subalpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Perovskia Abrotanoides (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pleogyne Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Pleogyne Cunninghamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Polygala Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Pyrola Decorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Quercus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Rubus Rosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Schizonepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Stephania Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Tetraneuris Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Unonopsis Glaucopetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Zieria Smithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all