Saikosaponin B2
PubChem CID: 21637642
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Saikosaponin B2, 58316-41-9, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Saikosaponin L, Saikosaponin B2 (Standard), SCHEMBL7523565, CHEMBL3792981, HY-N0248R, DTXSID40670024, CHEBI:183954, WRYJYFCCMSVEPQ-ORAXXRKOSA-N, HY-N0248, s9303, AKOS037514824, CCG-270463, OS09507, (3b,4a,16a)-16,23,28-Trihydroxyoleana-11,13(18)-dien-3-yl6-deoxy-3-O-b-D-glucopyranosyl-b-D-fucoside, MS-31418, CS-0008279, Q63395661, (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4R,4AR,6AR,6BS,8R,8AS,14AR,14BS)-8-HYDROXY-4,8A-BIS(HYDROXYMETHYL)-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,14A-DODECAHYDROPICEN-3-YL]OXY}-3,5-DIHYDROXY-6-METHYLOXAN-4-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H68O13 |
| Scaffold Graph Node Bond Level | C1=CC2C3CCC(OC4CC(OC5CCCCO5)CCO4)CC3CCC2C2CCC3CCCCC3=C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRYJYFCCMSVEPQ-ORAXXRKOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.344 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.309 |
| Synonyms | saikosaponin b2 |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C=CC, CO, CO[C@@H](C)OC |
| Compound Name | Saikosaponin B2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.8140566000000025 |
| Inchi | InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all