Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1374
- Core Entity Id
- 4720
- Source Entity Count
- 1
- Preferred Name
- 27-hydroxy withanone
- Name En
- Pubchem Id
- 21574483
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)CO
- Molecular Formula
- C28H38O7
- Molecular Weight
- 486.6050
- Inchikey
- XOKCBESGXYESDY-LGZUTLPBSA-N
- Inchi
- InChI=1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.4678
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
27-Hydroxy withanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
27-hydroxy withanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
27-hydroxy withanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
27-hydroxy withanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-15-((1R)-1-((2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
27-Hydroxywithanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
27-Hydroxywithanone
Role
alias
Source
HERB_v2
Preferred
No
Name
67N9QT9KEZ
Role
alias
Source
HERB_v2
Preferred
No
Name
67N9QT9KEZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
871949-32-5
Role
alias
Source
HERB_v2
Preferred
No
Name
871949-32-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:193033
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193033
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4518693
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4518693
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27264151
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27264151
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-67N9QT9KEZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-67N9QT9KEZ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-15-((1R)-1-((2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one27-Hydroxywithanone67N9QT9KEZ871949-32-5CHEBI:193033CHEMBL4518693Q27264151UNII-67N9QT9KEZ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005034
Npass
NPC276434
Tcmid
10827
Pub Chem
21574483
Tcmbank
TCMBANKIN046212
Etcm Ingredient
27-Hydroxy withanone
Itcmdb Generated
ITX-INGREDIENT-339DCDB93D45
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
Mol Wt
486.6050000000002
Smiles
CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)CO
Mol Log P
2.467800000000001
In Ch Ikey
XOKCBESGXYESDY-LGZUTLPBSA-N
Mol2 Path
/TCM_database/2007_3d_all/10828.mol2
Reference
5329
Num Hdonors
3
Drug Likeness
0.414
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)CO
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)CO
Herb Alias Names
27-Hydroxywithanone67N9QT9KEZUNII-67N9QT9KEZ871949-32-5(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-15-((1R)-1-((2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5,15-dihydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-oneCHEMBL4518693CHEBI:193033Q27264151
Molecular Weight
486.260
Molecular Weight
486.6 g/mol
Molecular Formula
C28H38O7
Molecular Formula
C28H38O7
Molecular Formula
C28H38O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.553
Quantitative Estimate Of Drug Likeness（Qed）
0.319