Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 814
- Core Entity Id
- 4098
- Source Entity Count
- 1
- Preferred Name
- 24-hydroxy-11-deoxyglycyrrhetic acid
- Name En
- Pubchem Id
- 5318188
- Smiles Canonical
- CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)O)O)C)(C)C(=O)O
- Molecular Formula
- C29H46O4
- Molecular Weight
- 458.6830
- Inchikey
- KHABBSONZWLPEN-KEVGFEQESA-N
- Inchi
- InChI=1S/C29H46O4/c1-24-13-14-25(2,23(31)32)17-19(24)18-7-8-20-26(3)11-10-22(30)29(6,33)21(26)9-12-28(20,5)27(18,4)16-15-24/h7,19-22,30,33H,8-17H2,1-6H3,(H,31,32)/t19-,20?,21?,22-,24+,25-,26+,27?,28+,29?/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@](C[C@H]1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)O)O)C)(C)C(=O)O
- Cas Id
- Ob Score
- 17.5740
- Mol Logp
- 5.9584
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24-Hydroxy-11-Deoxyglycyrrhetic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
24-Hydroxy-11-Deoxyglycyrrhetic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-Hydroxy-11-deoxyglycyrrhetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-Hydroxy-11-deoxyglycyrrhetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-hydroxy-11-deoxyglycyrrhetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24-hydroxy-11-deoxyglycyrrhetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24-hydroxy-11-deoxyglycyrrhetic acid
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004397
Npass
NPC75298
Tcmid
31178
Tcmsp
MOL004962
Sym Map
SMIT06793
Pub Chem
5318188
Tcmbank
TCMBANKIN037986
Etcm Ingredient
24-Hydroxy-11-deoxyglycyrrhetic acid
Itcmdb Generated
ITX-INGREDIENT-71B7030E45B7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H46O4/c1-24-13-14-25(2,23(31)32)17-19(24)18-7-8-20-26(3)11-10-22(30)29(6,33)21(26)9-12-28(20,5)27(18,4)16-15-24/h7,19-22,30,33H,8-17H2,1-6H3,(H,31,32)/t19-,20?,21?,22-,24+,25-,26+,27?,28+,29?/m0/s1
Mol Wt
458.6830000000002
Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)O)O)C)(C)C(=O)O
Mol Log P
5.958400000000007
Version
v1,v2
In Ch Ikey
KHABBSONZWLPEN-KEVGFEQESA-N
Ob Score
17.57417.57437917.57437949
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/4029.mol2
Reference
2660
Num Hdonors
3
Drug Likeness
0.424
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@](C[C@H]1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)O)O)C)(C)C(=O)O
Molecule Weight
458.75
Canonical Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)O)O)C)(C)C(=O)O
Molecular Weight
458.340
Molecular Weight
458.75
Molecular Formula
C29H46O4
Molecular Formula
C29H46O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.424