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
- 20558
- Core Entity Id
- 26033
- Source Entity Count
- 1
- Preferred Name
- Glyyunnansapogenin b1
- Name En
- Pubchem Id
- 5317774
- Smiles Canonical
- CC12CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C1CC(C(C2)O)(C)C(=O)O)C
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- ZXWLSOQCDSAYHO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)
- Isomeric Smiles
- CC12CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C1CC(C(C2)O)(C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1768
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glyyunnansapogenin B1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glyyunnansapogenin B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glyyunnansapogenin b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glyyunnansapogenin b1
Role
preferred
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
云南甘草YUN NAN GAN CAOYunnan Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028211
Npass
NPC63138
Tcmid
8858
Pub Chem
5317774
Tcmbank
TCMBANKIN023557TCMBANKIN060100
Etcm Ingredient
Glyyunnansapogenin B1
Itcmdb Generated
ITX-INGREDIENT-326439464019ITX-INGREDIENT-DF0A9395DE8F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)
Mol Wt
488.7090000000002
Smiles
CC12CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C1CC(C(C2)O)(C)C(=O)O)C
Mol Log P
5.176800000000006
In Ch Ikey
ZXWLSOQCDSAYHO-UHFFFAOYSA-N
Tcm Name
云南甘草
Tcm Name2
YUN NAN GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/08859.mol2
Reference
321
Num Hdonors
4
Tcm Name En
Yunnan Licorice
Drug Likeness
0.402
Num Hacceptors
4
Isomeric Smiles
CC12CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C1CC(C(C2)O)(C)C(=O)O)C
Canonical Smiles
CC12CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C1CC(C(C2)O)(C)C(=O)O)C
Molecular Weight
488.350
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.883
Quantitative Estimate Of Drug Likeness（Qed）
0.402