(2R,3R,4R,4Ar,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
PubChem CID: 21593944
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL5796524, (2R,3R,4R,4Ar,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@]C)[C@H][C@@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CC)C)CC6)))))C=O)O))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4R,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O7 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | BBJQJXRZAZWPBL-AOVBODNOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | bartogenic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | (2R,3R,4R,4Ar,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Exact Mass | 518.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anoectochilus Roxburghii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Argyreia Roxburghii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Balanites Roxburghii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Barringtonia Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042053; ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Begonia Roxburghii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Capparis Roxburghii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Carum Roxburghii (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Chavica Roxburghii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Chrysophyllum Roxburghii (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Combretum Roxburghii (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Croton Roxburghii (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Drypetes Roxburghii (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Elaeodendron Roxburghii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Ficus Roxburghii (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Habenaria Roxburghii (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Heterophragma Roxburghii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Knoxia Roxburghii (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Limnophila Roxburghii (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Mussaenda Roxburghii (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Pachyrrhizus Angulatus (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Pachyrrhizus Erosus (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Pinus Roxburghii (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Putranjiva Roxburghii (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Rosa Roxburghii (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Saurauia Roxburghii (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Shorea Roxburghii (Plant) Rel Props:Source_db:npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Shorea Tumbaggaia (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Shorea Uliginosa (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Typhonium Roxburghii (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Vanda Roxburghii (Plant) Rel Props:Reference: