Floribundasaponin D
PubChem CID: 3085377
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| Compound Synonyms | Floribundasaponin D, 68406-03-1, beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-dexoy-alpha-L-mannopyranosyl-(1-4)-, 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C7CCC7C9CC%10(CCCCC%10)CC9CC78)C6)CC5)CC4)CC3)CC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCCC=CCCC6CCCC6CCC5CC)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))CCC6OCOCC)CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))))))))))))O))O |
| Heavy Atom Count | 81.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)OC4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H92O24 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | BGKCLQRSLIABIL-YQPACFJESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | floribunda saponin d, floribundasaponin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, CO[C@@](C)(C)OC |
| Compound Name | Floribundasaponin D |
| Exact Mass | 1160.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1160.6 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1161.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H92O24/c1-21-11-16-57(70-20-21)22(2)34-32(81-57)18-31-29-10-9-27-17-28(12-14-55(27,7)30(29)13-15-56(31,34)8)75-54-45(69)40(64)49(33(19-58)76-54)80-53-44(68)39(63)48(26(6)74-53)79-52-43(67)38(62)47(25(5)73-52)78-51-42(66)37(61)46(24(4)72-51)77-50-41(65)36(60)35(59)23(3)71-50/h9,21-26,28-54,58-69H,10-20H2,1-8H3/t21-,22+,23?,24?,25?,26?,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-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)O)O)O)C)C)C)OC1 |
| 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 Dioscorea Floribunda (Plant) Rel Props:Reference:ISBN:9788172360481