Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1372
- Core Entity Id
- 4718
- Source Entity Count
- 1
- Preferred Name
- 27-hydroxy-3-oxo-witha-1,4,24-trienolide
- Name En
- Pubchem Id
- 23238568
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)C)CO
- Molecular Formula
- C28H38O4
- Molecular Weight
- 438.6080
- Inchikey
- XMNAPEWXZUEFBD-RLTHKSDDSA-N
- Inchi
- InChI=1S/C28H38O4/c1-16-13-25(32-26(31)21(16)15-29)17(2)22-7-8-23-20-6-5-18-14-19(30)9-11-27(18,3)24(20)10-12-28(22,23)4/h9,11,14,17,20,22-25,29H,5-8,10,12-13,15H2,1-4H3/t17-,20-,22+,23-,24-,25+,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]3CCC5=CC(=O)C=C[C@]45C)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 5.1709
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
27-Hydroxy-3-oxo-witha-1,4,24-trienolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
27-hydroxy-3-oxo-witha-1,4,24-trienolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
27-hydroxy-3-oxo-witha-1,4,24-trienolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
27-hydroxy-3-oxo-witha-1,4,24-trienolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL5079916
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5079916
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL5079916
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005032
Tcmid
10586
Pub Chem
23238568
Tcmbank
TCMBANKIN038830
Etcm Ingredient
27-Hydroxy-3-oxo-witha-1,4,24-trienolide
Itcmdb Generated
ITX-INGREDIENT-B433694FB30B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O4/c1-16-13-25(32-26(31)21(16)15-29)17(2)22-7-8-23-20-6-5-18-14-19(30)9-11-27(18,3)24(20)10-12-28(22,23)4/h9,11,14,17,20,22-25,29H,5-8,10,12-13,15H2,1-4H3/t17-,20-,22+,23-,24-,25+,27-,28+/m0/s1
Mol Wt
438.6080000000002
Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)C)CO
Mol Log P
5.170900000000006
In Ch Ikey
XMNAPEWXZUEFBD-RLTHKSDDSA-N
Mol2 Path
/TCM_database/2007_3d_all/10587.mol2
Reference
5329
Num Hdonors
1
Drug Likeness
0.618
Num Hacceptors
4
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]3CCC5=CC(=O)C=C[C@]45C)C)CO
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)C)CO
Herb Alias Names
SCHEMBL5079916
Molecular Weight
452.290
Molecular Formula
C29H40O4
Molecular Formula
C28H38O4
Molecular Formula
C28H38O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.450