Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 8Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3855
- Core Entity Id
- 7471
- Source Entity Count
- 1
- Preferred Name
- 3-epikatonic acid
- Name En
- Pubchem Id
- 10434225
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- JZFSMVXQUWRSIW-BTJIZOSBSA-N
- Inchi
- InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,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)C)O)C)(C)C(=O)O
- Cas Id
- 564-16-9
- Ob Score
- 12.4660
- Mol Logp
- 7.2336
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4090
- Polar Surface Area
- 58.0000
- Molecular Volume
- 351.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-Deoxyglycyrrhetic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
11-deoxyglycyrrhetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-deoxyglycyrrhetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11-deoxyglycyrrhetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Epikatonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Epikatonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-epikatonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-epikatonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epikatonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3alpha-hydroxyolean-12-en-30-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3alpha-hydroxyolean-12-en-30-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(20R)-3beta-Hydroxyolean-12-en-29-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(20R)-3beta-Hydroxyolean-12-en-29-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Deoxo-18beta-glycyrrhetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Deoxo-18beta-glycyrrhetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Deoxoglycyrrhetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Deoxoglycyrrhetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Deoxoglycyrrhetinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Deoxoglycyrrhetinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Desoxoglycyrrhetinsaure
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Desoxoglycyrrhetinsaure
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Epikatonate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Epikatonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-(3beta,20alpha)-Olean-12-en-29-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-(3beta,20alpha)-Olean-12-en-29-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-epi-Katonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-epi-Katonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-epikatonicacid
Role
alias
Source
TCMBank
Preferred
No
Name
3alpha-hydroxyolean-12-en-30-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha-hydroxyolean-12-en-30-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
564-16-9
Role
alias
Source
HERB_v2
Preferred
No
Name
564-16-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
76035-62-6
Role
alias
Source
HERB_v2
Preferred
No
Name
76035-62-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anaphalisoleanenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Anaphalisoleanenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463266
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463266
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487933
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487933
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epikatonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Epikatonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15475219
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15475219
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-Deoxyglycyrrhetic Acid3alpha-hydroxyolean-12-en-30-oic acid(20R)-3beta-Hydroxyolean-12-en-29-oic acid(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid11-Deoxo-18beta-glycyrrhetic acid11-Deoxoglycyrrhetic acid11-Deoxoglycyrrhetinic acid11-Desoxoglycyrrhetinsaure3-Epikatonate3-Hydroxy-(3beta,20alpha)-Olean-12-en-29-oic acid3-epi-Katonic acid3-epikatonicacid564-16-976035-62-6Anaphalisoleanenoic acidCHEMBL463266CHEMBL487933Epikatonic acidSCHEMBL15475219
Cross References
Trusted external identifiers retained for this final record.
Cas
564-16-9
Herb
HBIN000388HBIN000391HBIN000392HBIN007958HBIN008483
Npass
NPC307426NPC98442
Tcmid
25795308653547551436939
Tcmsp
MOL003194MOL004987
Sym Map
SMIT00992SMIT01089SMIT14989
Tcm Id
8137
Pub Chem
1043422512305517
Tcmbank
TCMBANKIN044560TCMBANKIN059538
Etcm Ingredient
3-Epikatonic acid
Itcmdb Generated
ITX-INGREDIENT-91F544B5D18D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1
Mol Wt
456.7110000000002
Cas Id
564-16-9
Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
37 Flag
37
C Count
30
Mol Log P
7.233600000000008
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
JZFSMVXQUWRSIW-BTJIZOSBSA-NJZFSMVXQUWRSIW-FWXFQHTDSA-N
Ob Score
12.46612.4660825912.46608316.206528616.20652916.207
Suppress
0
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/3-epikatonic acid.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.409
Num Hacceptors
2
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)C)O)C)(C)C(=O)OC[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)C)O)C)(C)C(=O)O
Molecule Weight
456.78
Num H Acceptors
3
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Herb Alias Names
11-Deoxoglycyrrhetinic acid564-16-911-Deoxo-18beta-glycyrrhetic acid(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acidCHEMBL4879333alpha-hydroxyolean-12-en-30-oic acid(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid11-Deoxoglycyrrhetic acidAnaphalisoleanenoic acid11-Desoxoglycyrrhetinsaure
Molecular Weight
456.360
Molecular Volume
351
Molecular Weight
456.7 g/mol
Molecule Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.569
Quantitative Estimate Of Drug Likeness（Qed）
0.409