Cryptanoside A
PubChem CID: 134714948
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| Compound Synonyms | Cryptanoside A, 98570-81-1, (1R,3S,5S,7S,10S,11S,12S,14R,15R,18R)-12,18-dihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-13-one, HY-N9149, AKOS040761541, CS-0158848 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCCCC5)CC4CC4CC423)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6[C@H]O)C=O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))O[C@H][C@@H]6O))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,3S,5S,7S,10S,11S,12S,14R,15R,18R)-12,18-dihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-13-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2C(=O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 |
| Inchi Key | HGZQTHMHTBGLMG-TZUBOXRBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cryptanoside a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OC1, CO, COC, C[C@@H]1O[C@@]1(C)C, C[C@H](OC)OC |
| Compound Name | Cryptanoside A |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)C[C@H]4[C@@]5([C@@H]3[C@@H](C(=O)[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cryptolepis Dubia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362133; ISBN:9788185042138