ITCMDBv1
IngredientID 33652

Soyasapogenol b

C30H50O3

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Herb: 11Ingredient: 1Target: 3Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33652
Core Entity Id
40599
Source Entity Count
1
Preferred Name
Soyasapogenol b
Name En
Pubchem Id
115012
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[ C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[H]
Molecular Formula
C30H50O3
Molecular Weight
458.7270
Inchikey
YOQAQNKGFOLRGT-UXXABWCISA-N
Inchi
InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O
Cas Id
595-15-3
Ob Score
16.7259
Mol Logp
6.1121
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4150
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Soyasa-pogenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Soyasapogenol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Soyasapogenol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Soyasapogenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
soyasa-pogenol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黑大豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI DA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
1EZ10D7E2F
Role
alias
Source
itcmdb_public
Preferred
No
Name
1EZ10D7E2F
Role
alias
Source
HERB_v2
Preferred
No
Name
24-hydroxysophoradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-hydroxysophoradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
595-15-3
Role
alias
Source
HERB_v2
Preferred
No
Name
595-15-3
Role
alias
Source
TCMBank
Preferred
No
Name
595-15-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08980
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL153969
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2267D19
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002473248
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247505-01
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-ene-3,22,23-triol, (3beta,4beta,22beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397335
Role
alias
Source
TCMBank
Preferred
No
Name
SOYASAPOGENIN
Role
alias
Source
HERB_v2
Preferred
No
Name
SOYASAPOGENIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOYASAPOGENOL B(P)
Role
alias
Source
HERB_v2
Preferred
No
Name
SOYASAPOGENOL B(P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOYASAPOGENOL I
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOYASAPOGENOL I
Role
alias
Source
HERB_v2
Preferred
No
Name
Soyasapogenol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soyasapogenol B
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-1EZ10D7E2F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1EZ10D7E2F
Role
alias
Source
itcmdb_public
Preferred
No
Name
soyasapogenin B
Role
alias
Source
HERB_v2
Preferred
No
Name
soyasapogenin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
soyasapogenol-B
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Soyasa-pogenol b黑大豆HEI DA DOU(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol1EZ10D7E2F24-hydroxysophoradiol595-15-3C08980CHEMBL153969HMS2267D19MLS002473248NCGC00247505-01Olean-12-ene-3,22,23-triol, (3beta,4beta,22beta)-SMR001397335SOYASAPOGENINSOYASAPOGENOL B(P)SOYASAPOGENOL IUNII-1EZ10D7E2Fsoyasapogenin Bsoyasapogenol-B

Cross References

Trusted external identifiers retained for this final record.

Cas
595-15-3
Herb
HBIN044426HBIN044427
Npass
NPC230295NPC98386
Tcmid
2010037468
Tcmsp
MOL003641MOL009739
Sym Map
SMIT01624SMIT05680
Tcm Id
2498524986875
Pub Chem
11501244246636
Tcmbank
TCMBANKIN014240TCMBANKIN021528TCMBANKIN051519
Etcm Ingredient
Soyasapogenol B
Itcmdb Generated
ITX-INGREDIENT-59B961951842ITX-INGREDIENT-ECBFFE642961

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1
Mol Wt
458.7270000000003
Cas Id
595-15-3
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[ C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[H]CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O)C)C
Mol Log P
6.112100000000009
Version
v1,v2
In Ch Ikey
YOQAQNKGFOLRGT-UXXABWCISA-N
Ob Score
16.72591941
Suppress
1
Tcm Name
黑大豆
Tcm Name2
HEI DA DOU
Mol2 Path
/TCM_database/2003_3d_all/7827.mol2
Reference
6
Num Hdonors
3
Tcm Name En
BIack Soyabean
Drug Likeness
0.415
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O
Molecule Weight
458.8
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O)C)C
Herb Alias Names
595-15-3soyasapogenin BSOYASAPOGENOL B(P)24-hydroxysophoradiolsoyasapogenol-BSOYASAPOGENOL IUNII-1EZ10D7E2FSOYASAPOGENIN1EZ10D7E2F
Molecular Weight
458.380
Molecular Weight
458.7 g/mol458.72
Molecule Formula
C30H50O3
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Num Rotatable Bonds
1
Link Ingredient Id
1624.0
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.415