ITCMDBv1
IngredientID 13935

Caudatin

C28H42O7

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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: 2Ingredient: 1Reference: 1Target: 5Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13935
Core Entity Id
18658
Source Entity Count
1
Preferred Name
Caudatin
Name En
Pubchem Id
138114885
Smiles Canonical
CC(C)C(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)O)C)C
Molecular Formula
C28H42O7
Molecular Weight
490.6370
Inchikey
VWLXIXALPNYWFH-UBHIOMQOSA-N
Inchi
InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26-,27-,28+/m0/s1
Isomeric Smiles
CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@](CC4)(C(=O)C)O)C)O)O)O)C)/C
Cas Id
Ob Score
Mol Logp
2.9840
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.2710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Caudatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caudatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caudatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caudatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白首乌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SHOU WU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bunge Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1ST40370
Role
alias
Source
HERB_v2
Preferred
No
Name
1ST40370
Role
alias
Source
itcmdb_public
Preferred
No
Name
38395-02-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
38395-02-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34254
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34254
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948512
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948512
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228856
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228856
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62092
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62092
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100447
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100447
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
s3271
Role
alias
Source
HERB_v2
Preferred
No
Name
s3271
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白首乌BAI SHOU WUBunge Swallowwort1ST4037038395-02-7AC-34254AKOS032948512CHEBI:228856DA-62092Q-100447[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoates3271

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019967
Tcmid
3329
Tcm Id
5840
Pub Chem
13811488572948694
Tcmbank
TCMBANKIN036852
Etcm Ingredient
Caudatin
Itcmdb Generated
ITX-INGREDIENT-FB573BC33B3B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26-,27-,28+/m0/s1
Mol Wt
490.6370000000003
Mol Log P
2.984000000000002
In Ch Ikey
VWLXIXALPNYWFH-UBHIOMQOSA-N
Tcm Name
白首乌
Tcm Name2
BAI SHOU WU
Mol2 Path
/TCM_database/2007_3d_all/03329.mol2
Reference
6
Num Hdonors
4
Tcm Name En
Bunge Swallowwort
Drug Likeness
0.271
Num Hacceptors
7
Isomeric Smiles
CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@](CC4)(C(=O)C)O)C)O)O)O)C)/C
Canonical Smiles
CC(C)C(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)O)C)C
Herb Alias Names
38395-02-7[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoateCHEBI:228856s3271AKOS0329485121ST40370AC-34254DA-62092Q-100447
Molecular Weight
490.290
Molecular Weight
490.6 g/mol
Molecular Formula
C28H42O7
Molecular Formula
C28H42O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.271