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
- 26008
- Core Entity Id
- 32101
- Source Entity Count
- 1
- Preferred Name
- Methyl-24-hydroxy-11-deoxoglycyrrhetate
- Name En
- Pubchem Id
- 5319677
- Smiles Canonical
- CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC
- Molecular Formula
- C31H50O4
- Molecular Weight
- 486.7370
- Inchikey
- OLFMGIZTWHFEJC-LTJBUQOPSA-N
- Inchi
- InChI=1S/C31H50O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22?,23?,24-,26+,27-,28-,29+,30?,31+/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)CO)O)C)(C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.2944
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-24-Hydroxy-11-Deoxoglycyrrhetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-24-hydroxy-11-deoxoglycyrrhetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl-24-hydroxy-11-deoxoglycyrrhetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-24-hydroxy-11-deoxoglycyrrhetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl-24-hydroxy-11-deoxoglycyrrhetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSYFJ
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2S,4aS,6bR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSYFJmethyl (2S,4aS,6bR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034924
Npass
NPC10417
Tcmid
14493
Sym Map
SMIT16641
Pub Chem
5319677
Tcmbank
TCMBANKIN035914
Etcm Ingredient
Methyl-24-hydroxy-11-deoxoglycyrrhetate
Itcmdb Generated
ITX-INGREDIENT-D0C255FAA2A3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H50O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22?,23?,24-,26+,27-,28-,29+,30?,31+/m0/s1
Mol Wt
486.7370000000003
Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC
Mol Log P
6.294400000000008
Version
v1,v2
In Ch Ikey
OLFMGIZTWHFEJC-LTJBUQOPSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.355
Num Hacceptors
4
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)CO)O)C)(C)C(=O)OC
Canonical Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC
Molecular Weight
486.370
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.868
Quantitative Estimate Of Drug Likeness（Qed）
0.355