ITCMDBv1
IngredientID 36751

Withanolide d

C28H38O6

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Herb: 3Ingredient: 1Target: 11Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36751
Core Entity Id
44045
Source Entity Count
1
Preferred Name
Withanolide d
Name En
Pubchem Id
161671
Smiles Canonical
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)C
Molecular Formula
C28H38O6
Molecular Weight
470.6060
Inchikey
SASUFNRGCZMRFD-JCUIILOWSA-N
Inchi
InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](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)O)C
Cas Id
30655-48-2
Ob Score
58.2920
Mol Logp
3.4954
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.4740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Withanolide D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Withanolide D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Withanolide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Withanolide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
withanolide D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-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,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-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
30655-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
30655-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrowithanolide D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrowithanolide D
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 179841
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 179841
Role
alias
Source
HERB_v2
Preferred
No
Name
WITHANIA SOMNIFERA
Role
alias
Source
HERB_v2
Preferred
No
Name
WITHANIA SOMNIFERA
Role
alias
Source
itcmdb_public
Preferred
No
Name
WITHANOLIDE D(P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
WITHANOLIDE D(P)
Role
alias
Source
HERB_v2
Preferred
No
Name
XY366XV8JT
Role
alias
Source
HERB_v2
Preferred
No
Name
XY366XV8JT
Role
alias
Source
itcmdb_public
Preferred
No
Name
withanolide d
Role
alias
Source
TCMBank
Preferred
No
Name
Withanolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
withanolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01160018
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one30655-48-25,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactoneDihydrowithanolide DNSC 179841WITHANIA SOMNIFERAWITHANOLIDE D(P)XY366XV8JTWithanolide(1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oate(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oate5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acidLMST01160018

Cross References

Trusted external identifiers retained for this final record.

Cas
30655-48-2
Herb
HBIN048310HBIN048307
Tcmid
2268823019
Tcmsp
MOL011540
Sym Map
SMIT12421
Tcm Id
11124278
Pub Chem
16167111870110453477765
Tcmbank
TCMBANKIN027779TCMBANKIN034633
Etcm Ingredient
Withanolide D
Itcmdb Generated
ITX-INGREDIENT-2F9562EFA602

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1
Mol Wt
470.6060000000002
Cas Id
30655-48-2
Smiles
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)C
Mol Log P
3.495400000000003
Version
v1,v2
In Ch Ikey
SASUFNRGCZMRFD-JCUIILOWSA-N
Ob Score
58.29258.2921458.2921401
Suppress
0
Num Hdonors
2
Drug Likeness
0.474
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](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)O)C
Molecule Weight
454.66
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)C
Herb Alias Names
30655-48-2WITHANIA SOMNIFERAXY366XV8JTDihydrowithanolide DWITHANOLIDE D(P)NSC 179841NSC-1798415,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Molecular Weight
454.270
Molecular Weight
470.6
Molecular Formula
C28H38O5
Molecular Formula
C28H38O6
Molecular Formula
C28H38O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.470
Quantitative Estimate Of Drug Likeness（Qed）
0.442