ITCMDBv1
IngredientID 36740

Withaferin a

C28H38O6

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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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Experiment: 9Herb: 6Ingredient: 1Reference: 3Target: 12Links: 30
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36740
Core Entity Id
44033
Source Entity Count
1
Preferred Name
Withaferin a
Name En
Pubchem Id
265237
Smiles Canonical
C1([H])=C([H])[C@@]([H])(O[H])[C@@]2([C@]([H])(O2)C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C(C([H])([H])[H]) =C(C([H])([H])O[H])C(=O)O5)C([H])([H])C6([H])[H])[C@]36[H])[C@]4(C([H])([H])[H])C1=O
Molecular Formula
C28H38O6
Molecular Weight
470.6060
Inchikey
DBRXOUCRJQVYJQ-CKNDUULBSA-N
Inchi
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO
Cas Id
Ob Score
Mol Logp
3.3529
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.4850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Withaferin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Withaferin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Withaferin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Withaferin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Withaferin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
催眠睡茄;水茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CUI MIAN SHUI QIE;SHUI QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Somniferous Withania;Water N ightshade
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5119-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5119-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69120
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69120
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517080
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517080
Role
alias
Source
HERB_v2
Preferred
No
Name
L6DO3QW4K5
Role
alias
Source
HERB_v2
Preferred
No
Name
L6DO3QW4K5
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 273757
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 273757
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-101088
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-101088
Role
alias
Source
HERB_v2
Preferred
No
Name
WITHAFERIN DERIV JPR, IOWA U. COMPOUND
Role
alias
Source
HERB_v2
Preferred
No
Name
WITHAFERIN DERIV JPR, IOWA U. COMPOUND
Role
alias
Source
itcmdb_public
Preferred
No
Name
Withaferine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Withaferine A
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

催眠睡茄;水茄CUI MIAN SHUI QIE;SHUI QIESomniferous Withania;Water N ightshade5119-48-2CHEBI:69120CHEMBL517080L6DO3QW4K5NSC 273757NSC-101088WITHAFERIN DERIV JPR, IOWA U. COMPOUNDWithaferine A

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048300
Tcmid
22684
Sym Map
SMIT18226
Tcm Id
114
Pub Chem
265237
Tcmbank
TCMBANKIN054898
Etcm Ingredient
Withaferin A
Itcmdb Generated
ITX-INGREDIENT-7D3FEF59296EITX-INGREDIENT-EB1DBB9BEA73

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
Mol Wt
470.6060000000002
Smiles
C1([H])=C([H])[C@@]([H])(O[H])[C@@]2([C@]([H])(O2)C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C(C([H])([H])[H]) =C(C([H])([H])O[H])C(=O)O5)C([H])([H])C6([H])[H])[C@]36[H])[C@]4(C([H])([H])[H])C1=O
Mol Log P
3.352900000000002
Version
v1,v2
In Ch Ikey
DBRXOUCRJQVYJQ-CKNDUULBSA-N
Suppress
0
Tcm Name
催眠睡茄;水茄
Tcm Name2
CUI MIAN SHUI QIE;SHUI QIE
Mol2 Path
/TCM_database/2003_3d_all/8971.mol2
Reference
5, 2563, 4198, 5329
Num Hdonors
2
Tcm Name En
Somniferous Withania;Water N ightshade
Drug Likeness
0.485
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO
Herb Alias Names
5119-48-2Withaferine ANSC 273757WITHAFERIN DERIV JPR, IOWA U. COMPOUNDCHEBI:69120NSC-101088NSC101088L6DO3QW4K5CHEMBL517080
Molecular Weight
470.270
Molecular Formula
C28H38O6
Molecular Formula
C28H38O6
Molecular Formula
C28H38O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.809
Quantitative Estimate Of Drug Likeness（Qed）
0.498