Nardostachysin
PubChem CID: 10598736
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| Compound Synonyms | Nardostachysin, [(4aR,6S,7S,7aR)-6,7-dihydroxy-4-methylidene-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (1R,3aS,8aR)-1-methyl-7-propan-2-yl-1,2,3,3a,8,8a-hexahydroazulene-4-carboxylate, ((4aR,6S,7S,7aR)-6,7-dihydroxy-4-methylidene-1-oxo-4a,5,6,7a-tetrahydrocyclopenta(c)pyran-7-yl)methyl (1R,3aS,8aR)-1-methyl-7-propan-2-yl-1,2,3,3a,8,8a-hexahydroazulene-4-carboxylate, 7',8'-Dihydroxy-4'-methylene hexahydrocyclopenta(c)pyran-1'-one-8'-methyl ester OF 7,9-guaiadien-14-Oic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC2C(C)CCC(C)C12)C1CCCCC2CCCC21 |
| Deep Smiles | C[C@@H]CC[C@H][C@@H]5CC=CC=C7C=O)OC[C@]O)[C@@H]O)C[C@@H][C@H]5C=O)OCC6=C))))))))))))))))CC)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1COC(O)C2C(COC(O)C3CCCCC4CCCC43)CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aR,6S,7S,7aR)-6,7-dihydroxy-4-methylidene-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (1R,3aS,8aR)-1-methyl-7-propan-2-yl-1,2,3,3a,8,8a-hexahydroazulene-4-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34O6 |
| Scaffold Graph Node Bond Level | C=C1COC(=O)C2C(COC(=O)C3=CC=CCC4CCCC34)CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHBAQZQLKMGGRP-QAUKJAHTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.68 |
| Logs | -3.93 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.832 |
| Synonyms | nardostachysin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC(=O)C(C)=CC=C(C)C, COC(C)=O |
| Compound Name | Nardostachysin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.930754200000001 |
| Inchi | InChI=1S/C25H34O6/c1-13(2)16-6-8-18(17-7-5-14(3)19(17)9-16)23(27)31-12-25(29)21(26)10-20-15(4)11-30-24(28)22(20)25/h6,8,13-14,17,19-22,26,29H,4-5,7,9-12H2,1-3H3/t14-,17-,19-,20+,21+,22+,25+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1CC(=CC=C2C(=O)OC[C@@]3([C@H](C[C@@H]4[C@H]3C(=O)OCC4=C)O)O)C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all