ITCMDBv1
IngredientID 23430

Kadsuric acid

C30H46O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23430
Core Entity Id
29226
Source Entity Count
1
Preferred Name
Kadsuric acid
Name En
Pubchem Id
49828810
Smiles Canonical
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C
Molecular Formula
C30H46O4
Molecular Weight
470.6940
Inchikey
JGNPDWQZTUZFHK-LYNKRMMFSA-N
Inchi
InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23?,25-,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@H](CC/C=C(/C)\C(=O)O)C1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C
Cas Id
62393-88-8
Ob Score
36.2810
Mol Logp
7.6597
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
9
Drug Likeness
0.2680
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Kadsuric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kadsuric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kadsuric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kadsuric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kadsuric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsuric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
冷饭团
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LENG FAN TUAN[yn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blacktiger Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z,6R)-6-[(3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z,6R)-6-[(3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
62393-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
62393-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948131
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948131
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1976802
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1976802
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50419527
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50419527
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC330514
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC330514
Role
alias
Source
itcmdb_public
Preferred
No
Name
kadsuricacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

冷饭团LENG FAN TUAN[ynBlacktiger Kadsura(Z,6R)-6-[(3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid62393-88-8AKOS032948131CHEMBL1976802DTXSID50419527NSC330514kadsuricacid

Cross References

Trusted external identifiers retained for this final record.

Cas
62393-88-8
Herb
HBIN031723
Tcmid
1200833298
Tcmsp
MOL010566
Sym Map
SMIT11595
Pub Chem
49828810513031553844178657357690474178
Tcmbank
TCMBANKIN043322
Etcm Ingredient
Kadsuric acid
Itcmdb Generated
ITX-INGREDIENT-8E77FFA3C8ED

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23?,25-,28+,29-,30+/m1/s1
Mol Wt
470.6940000000004
Cas Id
62393-88-8
Mol Log P
7.659700000000008
Version
v1,v2
In Ch Ikey
JGNPDWQZTUZFHK-LYNKRMMFSA-N
Ob Score
36.28136.2810627536.281063
Suppress
0
Tcm Name
冷饭团
Tcm Name2
LENG FAN TUAN[yn
Mol2 Path
/TCM_database/2007_3d_all/12011.mol2
Reference
660, 2523, 4389
Num Hdonors
2
Tcm Name En
Blacktiger Kadsura
Drug Likeness
0.268
Num Hacceptors
2
Isomeric Smiles
C[C@H](CC/C=C(/C)\C(=O)O)C1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C
Molecule Weight
470.76
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C
Herb Alias Names
62393-88-8NSC330514(Z,6R)-6-[(3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acidCHEMBL1976802DTXSID50419527AKOS032948131NSC-330514
Molecular Weight
470.340
Molecular Weight
470.7 g/mol
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.080
Quantitative Estimate Of Drug Likeness（Qed）
0.342