Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20559
- Core Entity Id
- 26034
- Source Entity Count
- 1
- Preferred Name
- Glyyunnansapogenin b2
- Name En
- Pubchem Id
- 5317775
- 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])[H])[C@]1([H])O[H]
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- WHHOPDNTBNVTMJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-24,31-32H,10-18H2,1-8H3
- Isomeric Smiles
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.1397
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glyyunnansapogenin B2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glyyunnansapogenin B2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glyyunnansapogenin b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyyunnansapogenin b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
21Β-Dihydroxy-Olean-12-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
21β-dihydroxy-olean-12-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
云南甘草YUN NAN GAN CAOYunnan Licorice21Β-Dihydroxy-Olean-12-Ene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028212
Npass
NPC311428
Tcmid
8859
Sym Map
SMIT20750
Pub Chem
5317775
Tcmbank
TCMBANKIN050858TCMBANKIN059577
Etcm Ingredient
Glyyunnansapogenin B2
Itcmdb Generated
ITX-INGREDIENT-A1A5CE4712ADITX-INGREDIENT-B7EFB2F4D204ITX-INGREDIENT-DE3553D0A1DC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-24,31-32H,10-18H2,1-8H3
Mol Wt
442.7280000000002
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])[H])[C@]1([H])O[H]
Mol Log P
7.139700000000009
Version
v2
In Ch Ikey
WHHOPDNTBNVTMJ-UHFFFAOYSA-N
Suppress
0
Tcm Name
云南甘草
Tcm Name2
YUN NAN GAN CAO
Mol2 Path
/TCM_database/2003_3d_all/3515.mol2
Reference
321
Num Hdonors
2
Tcm Name En
Yunnan Licorice
Drug Likeness
0.391
Num Hacceptors
2
Isomeric Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)C
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)C
Molecular Weight
442.380
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.981
Quantitative Estimate Of Drug Likeness（Qed）
0.391