Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20534
- Core Entity Id
- 26007
- Source Entity Count
- 1
- Preferred Name
- Glycyrrhetic acid acetate
- Name En
- Pubchem Id
- 94320
- Smiles Canonical
- CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
- Molecular Formula
- C32H48O5
- Molecular Weight
- 512.7310
- Inchikey
- FTQDJVZNPJRVPG-XWEVEMRCSA-N
- Inchi
- InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.9834
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glycyrrhetic acid acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glycyrrhetic acid acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycyrrhetic acid acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glycyrrhetic acid acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,20beta)-3-Acetoxy-11-oxoolean-12-en-29-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,20beta)-3-Acetoxy-11-oxoolean-12-en-29-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6277-14-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6277-14-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoxolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoxolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylglycyrrhetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylglycyrrhetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylglycyrrhetinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylglycyrrhetinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 228-475-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 228-475-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhetinic acid acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhetinic acid acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhetinyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhetinyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uralenic acid, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Uralenic acid, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3beta,20beta)-3-Acetoxy-11-oxoolean-12-en-29-oic acid6277-14-1AcetoxoloneAcetylglycyrrhetic acidAcetylglycyrrhetinic acidEINECS 228-475-1Glycyrrhetinic acid acetateGlycyrrhetinyl acetateUralenic acid, acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028183
Npass
NPC74751
Tcmid
30455
Pub Chem
94320
Tcmbank
TCMBANKIN037368
Etcm Ingredient
Glycyrrhetic acid acetate
Itcmdb Generated
ITX-INGREDIENT-521C29C48C54
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1
Mol Wt
512.7310000000004
Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Mol Log P
6.983400000000008
In Ch Ikey
FTQDJVZNPJRVPG-XWEVEMRCSA-N
Mol2 Path
/TCM_database/2003_3d_all/3500.mol2
Reference
2
Num Hdonors
1
Drug Likeness
0.404
Num Hacceptors
4
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Herb Alias Names
AcetoxoloneAcetylglycyrrhetinic acidGlycyrrhetinyl acetateAcetylglycyrrhetic acidGlycyrrhetinic acid acetate6277-14-1(3beta,20beta)-3-Acetoxy-11-oxoolean-12-en-29-oic acidUralenic acid, acetateEINECS 228-475-1
Molecular Weight
512.350
Molecular Weight
512.7 g/mol
Molecular Formula
C32H48O5
Molecular Formula
C32H48O5
Molecular Formula
C32H48O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.630
Quantitative Estimate Of Drug Likeness（Qed）
0.404