Sativoside B1
PubChem CID: 14464368
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| Compound Synonyms | Sativoside B1, DTXSID801098347, 126594-42-1, I(2)-D-Galactopyranoside, (3I(2),5I+/-,6I(2),25R)-26-(I(2)-D-glucopyranosyloxy)-6,22-dihydroxyfurostan-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-[O-I(2)-D-glucopyranosyl-(1a3)-I(2)-D-glucopyranosyl-(1a2)]-O-I(2)-D-glucopyranosyl-(1a4)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 565.0 |
| Hydrogen Bond Donor Count | 22.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCC(CC9CCCCC9)C8)CC7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CO)CCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCCO))CCC6O))O))O)))))))O)))))))O))O |
| Heavy Atom Count | 98.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Allium sativum (garlic) bulbs. Sativoside B1 is found in garlic, soft-necked garlic, and onion-family vegetables. |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2560.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -6.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C63H106O35 |
| Scaffold Graph Node Bond Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYITWZRZMMUYMO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 22.0 |
| Synonyms | Sativoside B1, sativoside b1 |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Sativoside B1 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1422.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1422.65 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1423.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 43.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.458937200000012 |
| Inchi | InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all