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
- 36396
- Core Entity Id
- 43649
- Source Entity Count
- 1
- Preferred Name
- Versicolactone d
- Name En
- Pubchem Id
- 139584761
- Smiles Canonical
- CC1=CCCC2=CC3(CC(=CCC1)C)C4C5C(CCC(=CCCC4(C2O3)C(=O)O5)C)C(C)C
- Molecular Formula
- C25H26O7
- Molecular Weight
- 438.4760
- Inchikey
- NOSZCJQZUYDKAW-RUZDIDTESA-N
- Inchi
- InChI=1S/C25H26O7/c1-15(2)5-7-18-13-16(6-12-20(18)26)14-25(24(29)31-4)21(22(27)23(28)32-25)17-8-10-19(30-3)11-9-17/h5-6,8-13,26-27H,7,14H2,1-4H3/t25-/m1/s1
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)OC)C(=O)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8899
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Versicolactone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Versicolactone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Versicolactone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
versicolactone d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:203096
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:203096
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4580975
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4580975
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxouran-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxouran-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:203096CHEMBL4580975methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxouran-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047861
Tcmid
22409
Pub Chem
139584761
Tcmbank
TCMBANKIN005341
Etcm Ingredient
Versicolactone D
Itcmdb Generated
ITX-INGREDIENT-7C98C998338D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O7/c1-15(2)5-7-18-13-16(6-12-20(18)26)14-25(24(29)31-4)21(22(27)23(28)32-25)17-8-10-19(30-3)11-9-17/h5-6,8-13,26-27H,7,14H2,1-4H3/t25-/m1/s1
Mol Wt
438.4760000000002
Smiles
CC1=CCCC2=CC3(CC(=CCC1)C)C4C5C(CCC(=CCCC4(C2O3)C(=O)O5)C)C(C)C
Mol Log P
3.889900000000003
In Ch Ikey
NOSZCJQZUYDKAW-RUZDIDTESA-N
Num Hdonors
2
Drug Likeness
0.499
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)OC)C(=O)OC)O)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)OC)C(=O)OC)O)C
Herb Alias Names
CHEMBL4580975CHEBI:203096methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxouran-2-carboxylate
Molecular Weight
448.300
Molecular Formula
C30H40O3
Molecular Formula
C30H42O3
Molecular Formula
C25H26O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.955
Quantitative Estimate Of Drug Likeness（Qed）
0.315