Capsianside C
PubChem CID: 118550826
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| Compound Synonyms | Capsianside C, SCHEMBL17305091 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 601.0 |
| Hydrogen Bond Donor Count | 22.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCC1CCCCC1CC1CCCCC1)CC1CCCCC1CCC1CCCC(CC2CCCC(CCCCCCCCCCCCCCCCC3CCCCC3CC3CCCCC3)C2)C1 |
| Np Classifier Class | Labdane diterpenoids, Phytane diterpenoids |
| Deep Smiles | OCCOCOCCC/C=C/CC/C=C/CC/C=CCOCOCC)CCC6O))OCOCCOCOCC)CCC6OC=O)/C=C/CC/C=C/CC/C=C/CCCOCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))O))O))))))C=C))C)))))/C)))))/C)))O)))/C)))))O))O)))))))CCC6O))O))O)))))))O)))))))/C)))))C)))))C)))))C=C))C)))CCC6O))O))OCOCCO))CCC6O))O))O |
| Heavy Atom Count | 120.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of fruits of Capsicum annuum. Capsianoside C is found in many foods, some of which are orange bell pepper, herbs and spices, italian sweet red pepper, and red bell pepper. |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCCOC1OCCCC1OC1CCCCO1)OC1CCCOC1OCC1CCCC(OC2CCOC(OCCCCCCCCCCCCCCOC3OCCCC3OC3CCCCO3)C2)O1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3340.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[[6-[2-[(2Z,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] (2E,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acyl glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C82H134O38 |
| Scaffold Graph Node Bond Level | O=C(C=CCCC=CCCC=CCCCOC1OCCCC1OC1CCCCO1)OC1CCCOC1OCC1CCCC(OC2CCOC(OCC=CCCC=CCCC=CCCCOC3OCCCC3OC3CCCCO3)C2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWBYFCMZVKGNSB-RPQRBYGFSA-N |
| Fcsp3 | 0.7926829268292683 |
| Rotatable Bond Count | 43.0 |
| Synonyms | Capsianoside C, Capsianside C, 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid, capsianoside c |
| Substituent Name | Sophorolipid, Diterpene glycoside, Oligosaccharide, Diterpenoid, Terpene glycoside, Long chain fatty alcohol, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Fatty alcohol, Fatty acid ester, Oxane, Saccharide, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteromonocyclic compound |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C, C/C=C(C)C(=O)OC, C=CC, CO, COC(C)OC |
| Compound Name | Capsianside C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1726.86 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1726.86 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1727.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 6.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -7.267903200000009 |
| Inchi | InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+ |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC/C(=C\CC/C(=C/CC/C(=C/CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)/C)/C)/C)C)O)O)O)O)OC(=O)/C(=C/C(C/C(=C/CC/C(=C/CCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)/C)/C)O)/C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 6.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Sophorolipids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all