Xanosporic acid
PubChem CID: 46879540
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| Compound Synonyms | xanosporic acid, CHEMBL1080284 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC4CCCC5C6CCCC1C6C2C3C45 |
| Deep Smiles | COccCCO)C)))cccCCO)C)))cocc6ccc%10cc%14O))c=O)cc6OCOc%11cc%15O)))))))))))))))))C=O)O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CC2OCOC3CCC4OCCC5C6CCCC1C6C2C3C45 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,19-dihydroxy-5,21-bis(2-hydroxypropyl)-20-methoxy-17-oxo-7,12,14-trioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,15,18,20-nonaene-6-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H24O11 |
| Scaffold Graph Node Bond Level | O=c1cc2c3c4c(ccc5occc(c6cccc1c63)c54)OCO2 |
| Inchi Key | UMSMIPFQWKRZKC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | tinosporic acid, xanosporic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC(=O)O, cO, cOC, cOCOc, coc |
| Compound Name | Xanosporic acid |
| Exact Mass | 536.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H24O11/c1-9(29)4-11-17-18-12(5-10(2)30)26(28(34)35)39-27-14(32)7-16-21(23(18)27)20-15(37-8-38-16)6-13(31)19(22(17)20)24(33)25(11)36-3/h6-7,9-10,29-30,32-33H,4-5,8H2,1-3H3,(H,34,35) |
| Smiles | CC(CC1=C(C(=C2C(=O)C=C3C4=C2C1=C5C(=C(OC6=C5C4=C(C=C6O)OCO3)C(=O)O)CC(C)O)O)OC)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130; ISBN:9788183602525