(1R,2S,5S,9R,12S,13S,16S,18S)-16-[(2R,4S,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol
PubChem CID: 101967079
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC35CCCC3CCC45)C2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@]6O)CC[C@@H]5COC8))C)O))))))))))))))C))))))O[C@@H][C@H]6N))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC35COCC3CCC45)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,5S,9R,12S,13S,16S,18S)-16-[(2R,4S,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H47NO6 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC3C(CCC4C3CCC35COCC3CCC45)C2)OC1 |
| Inchi Key | XPLAXRSHXHPUNS-FCWRMTCOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | holantosine a |
| Esol Class | Moderately soluble |
| Functional Groups | CN, CO, COC, COC(C)(C)O, C[C@H](OC)OC |
| Compound Name | (1R,2S,5S,9R,12S,13S,16S,18S)-16-[(2R,4S,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-2,6-diol |
| Exact Mass | 493.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 493.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26?,27+,28+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5C(OC6)(C)O)O)C)OC)N |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788185042084