Capsicosin
PubChem CID: 401299
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| Compound Synonyms | Capsicosin, CHEMBL1970952, NSC714605, NSC-714605, NCI60_039693 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 455.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC(CC4CCCC(CC5CCC6C(CCC7C6CCC6C8CC9(CCCCC9)CC8CC67)C5)C4)CC3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCC[C@@H]CC[C@@H][C@@H]C6C[C@H]%10O)))C))CCC[C@H]6CCC5[C@@H][C@]O5)CCCCO6))C)))))C))))))C))))))))))))CCC6O))OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O))))))))))))O |
| Heavy Atom Count | 86.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC(OC4CCOC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)C4)OC3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[2-[6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,6R,7S,12S,15R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H94O29 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3CCC(OC4CCOC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)C4)OC3)C2OC2CCCCO2)OC1 |
| Inchi Key | RZWGPDBWOSUYCQ-ITAKGEODSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | capsicosin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)OC, CO[C@](C)(C)OC |
| Compound Name | Capsicosin |
| Exact Mass | 1242.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1242.59 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1243.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3/t20?,21-,22-,23+,24-,25-,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57+/m0/s1 |
| Smiles | C[C@H]1C2C(C[C@@H]3C2(CC[C@H]4[C@H]3CC[C@@H]5C4(C[C@H](C(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O[C@]11CCC(CO1)C |
| 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 Capsicum Annuum (Plant) Rel Props:Reference:ISBN:9788185042084