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
- 813
- Core Entity Id
- 4097
- Source Entity Count
- 1
- Preferred Name
- 24-hydroxy-11-deoxoglycyrrheticacid
- Name En
- Pubchem Id
- 101280180
- Smiles Canonical
- CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- VVWRIMSHBALFKN-LLOSXFKJSA-N
- Inchi
- InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2060
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24-Hydroxy-11-deoxoglycyrrhetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-Hydroxy-11-deoxoglycyrrhetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-hydroxy-11-deoxoglycyrrheticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24-hydroxy-11-deoxoglycyrrheticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
光果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24-Hydroxy-11-deoxoglycyrrhetic acid光果甘草GUANG GUO GAN CAOLicorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004396
Tcmid
9984
Pub Chem
101280180
Tcmbank
TCMBANKIN015014TCMBANKIN021241
Etcm Ingredient
24-Hydroxy-11-deoxoglycyrrhetic acid
Itcmdb Generated
ITX-INGREDIENT-74543C023FB5ITX-INGREDIENT-BC9D02B0FAC2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30+/m0/s1
Mol Wt
472.7100000000003
Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
Mol Log P
6.206000000000008
In Ch Ikey
VVWRIMSHBALFKN-LLOSXFKJSA-N
Tcm Name
光果甘草
Tcm Name2
GUANG GUO GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/09985.mol2
Reference
2, 660
Num Hdonors
3
Tcm Name En
Licorice
Drug Likeness
0.418
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
Canonical Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
Molecular Weight
472.390
Molecular Weight
472.7 g/mol
Molecular Formula
C31H52O3
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.382