Lantoic acid
PubChem CID: 134694695
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| Compound Synonyms | Lantoic acid, 3,25-epoxy-3alpha,22beta-dihydroxyurs-12-en-28-oic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H]C[C@@H]O)[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6CC[C@@]OC6))C6C)C))O))))))))))))))C=O)O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20R)-10,20-dihydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1 |
| Inchi Key | ZRBDAZDHQBZJQT-PWXAMNOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | lantoic acid, lantoic acid (3,25-epoxy-3alpha, 22beta-dihydroxy-ursa-12-ene-28-oic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@](C)(C)O |
| Compound Name | Lantoic 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O5/c1-17-15-22(31)29(24(32)33)13-11-26(5)19(23(29)18(17)2)7-8-21-27(26,6)10-9-20-25(3,4)30(34)14-12-28(20,21)16-35-30/h7,17-18,20-23,31,34H,8-16H2,1-6H3,(H,32,33)/t17-,18+,20+,21+,22-,23+,26-,27-,28-,29-,30-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)O)O |
| 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 Lantana Camara (Plant) Rel Props:Reference:ISBN:9788172361150