ITCMDBv1
IngredientID 36752

Withanolide e

C28H38O7

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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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Ingredient: 1Target: 3Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36752
Core Entity Id
44046
Source Entity Count
1
Preferred Name
Withanolide e
Name En
Pubchem Id
301751
Smiles Canonical
CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)O)O)O)C
Molecular Formula
C28H38O7
Molecular Weight
486.6050
Inchikey
RUVPNJSJTWTANE-LFCBYZEKSA-N
Inchi
InChI=1S/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)O)O)C
Cas Id
Ob Score
Mol Logp
2.7544
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.4060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Withanolide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Withanolide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
withanolide e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,7S,9R,11R,12R,15S,16S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,7S,9R,11R,12R,15S,16S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
38254-15-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
38254-15-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50437341
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50437341
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1097107
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1097107
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10959191
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10959191
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC179834
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC179834
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2231888
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2231888
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,7S,9R,11R,12R,15S,16S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one38254-15-8BDBM50437341CHEMBL1097107DTXSID10959191NSC179834SCHEMBL2231888

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048311
Npass
NPC158285
Tcm Id
24279
Pub Chem
301751
Tcmbank
TCMBANKIN001118

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1
Mol Wt
486.6050000000002
Smiles
CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)O)O)O)C
Mol Log P
2.754400000000002
In Ch Ikey
RUVPNJSJTWTANE-LFCBYZEKSA-N
Num Hdonors
3
Drug Likeness
0.406
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)O)O)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)O)O)O)C
Herb Alias Names
38254-15-8NSC179834(1S,2R,7S,9R,11R,12R,15S,16S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one(1S,2R,7S,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-oneSCHEMBL2231888CHEMBL1097107DTXSID10959191BDBM50437341NSC-179834
Molecular Weight
486.6 g/mol
Molecular Formula
C28H38O7
Molecular Formula
C28H38O7
Num Rotatable Bonds
2