Mimuscopic acid
PubChem CID: 6712545
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| Compound Synonyms | Mimuscopic acid, NCI60_034341, CHEMBL2004250, NSC696122, NSC-696122 |
|---|---|
| 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 | Oleanane triterpenoids |
| Deep Smiles | OC[C@]C)[C@@H]O)[C@@H]O)CC=C[C@]CC[C@]%106C))))C)[C@]C)CC[C@@][C@H]C6=CC%10)))CCCC6))C)C))))C=O)O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6bR,8aS,9R,10R,11S,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,8a,9-hexamethyl-1,3,4,5,6,7,8,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3=C2C1 |
| Inchi Key | LCZNLGJYHVTTAT-RALSZBTISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | mimuscopic acid, mimusopic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | Mimuscopic acid |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O5/c1-25(2)9-13-30(24(34)35)14-12-27(4)19(21(30)16-25)8-7-18-20-15-22(32)23(33)29(6,17-31)28(20,5)11-10-26(18,27)3/h8,21-23,31-33H,7,9-17H2,1-6H3,(H,34,35)/t21-,22-,23-,26+,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@]3(C(=C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C |
| 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 Mimusops Elengi (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042145