Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 494
- Core Entity Id
- 3743
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydrowithaferin a
- Name En
- Pubchem Id
- 15411208
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6O)C)O5)C)CO
- Molecular Formula
- C28H40O6
- Molecular Weight
- 472.6220
- Inchikey
- YRXCLNDPESBJHL-CKNDUULBSA-N
- Inchi
- InChI=1S/C28H40O6/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/h15-16,18-21,23-24,29,31H,5-13H2,1-4H3/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)CC[C@@H]6O)C)O5)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.5769
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydrowithaferin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Dihydrowithaferin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydrowithaferin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydrowithaferin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
催眠睡茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CUI MIAN SHUI QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Somniferous Withania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-Withaferin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-Withaferin A
Role
alias
Source
HERB_v2
Preferred
No
Name
5589-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5589-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69124
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69124
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1934585
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1934585
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrowithaferin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrowithaferin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N5120
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N5120
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21164151
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21164151
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
催眠睡茄CUI MIAN SHUI QIESomniferous Withania(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one2,3-Dihydro-Withaferin A5589-41-3CHEBI:69124CHEMBL1934585Dihydrowithaferin AHY-N5120SCHEMBL21164151
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004031
Npass
NPC284915
Tcmid
5738
Pub Chem
15411208
Tcmbank
TCMBANKIN047817
Etcm Ingredient
2,3-Dihydrowithaferin A
Itcmdb Generated
ITX-INGREDIENT-B15541A648DD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O6/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/h15-16,18-21,23-24,29,31H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
Mol Wt
472.6220000000003
Mol Log P
3.576900000000003
In Ch Ikey
YRXCLNDPESBJHL-CKNDUULBSA-N
Tcm Name
催眠睡茄
Tcm Name2
CUI MIAN SHUI QIE
Mol2 Path
/TCM_database/2007_3d_all/05739.mol2
Reference
2563
Num Hdonors
2
Tcm Name En
Somniferous Withania
Drug Likeness
0.482
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)CC[C@@H]6O)C)O5)C)CO
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6O)C)O5)C)CO
Herb Alias Names
Dihydrowithaferin ADihydrowithaferinA5589-41-3CHEBI:69124(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one2,3-Dihydro-Withaferin ACHEMBL1934585SCHEMBL21164151HY-N5120
Molecular Weight
472.280
Molecular Weight
472.6 g/mol
Molecular Formula
C28H40O6
Molecular Formula
C28H40O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.482