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
- 17179
- Core Entity Id
- 22266
- Source Entity Count
- 1
- Preferred Name
- Dihydromikanolide
- Name En
- Pubchem Id
- 442200
- Smiles Canonical
- CC1C2C(CC3(C(O3)C4C(O4)C5=CC2OC5=O)C)OC1=O
- Molecular Formula
- C15H16O6
- Molecular Weight
- 292.2870
- Inchikey
- UOQXZMNXWXQCJU-XMOWUHPBSA-N
- Inchi
- InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- 0.3445
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydromikanolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydromikanolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydromikanolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydromikanolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo(12.2.1.02,4.05,7.09,13)heptadec-1(17)-ene-11,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
23758-04-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
23758-04-5
Role
alias
Source
HERB_v2
Preferred
No
Name
C09397
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09397
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4574
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4574
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL554278
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL554278
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80282862
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80282862
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331768
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331768
Role
alias
Source
HERB_v2
Preferred
No
Name
UOQXZMNXWXQCJU-XMOWUHPBSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
UOQXZMNXWXQCJU-XMOWUHPBSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo(12.2.1.02,4.05,7.09,13)heptadec-1(17)-ene-11,16-dione(2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione23758-04-5C09397CHEBI:4574CHEMBL554278DTXCID80282862DTXSID80331768UOQXZMNXWXQCJU-XMOWUHPBSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023928
Npass
NPC208233
Tcmid
5677
Pub Chem
442200
Tcmbank
TCMBANKIN009315
Etcm Ingredient
Dihydromikanolide
Itcmdb Generated
ITX-INGREDIENT-611D845CDD3D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1
Mol Wt
292.287
Smiles
CC1C2C(CC3(C(O3)C4C(O4)C5=CC2OC5=O)C)OC1=O
Mol Log P
0.3444999999999998
In Ch Ikey
UOQXZMNXWXQCJU-XMOWUHPBSA-N
Num Hdonors
0
Drug Likeness
0.473
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O
Canonical Smiles
CC1C2C(CC3(C(O3)C4C(O4)C5=CC2OC5=O)C)OC1=O
Herb Alias Names
23758-04-5CHEBI:4574(2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dioneDTXSID80331768C09397CHEMBL554278(2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo(12.2.1.02,4.05,7.09,13)heptadec-1(17)-ene-11,16-dioneDTXCID80282862UOQXZMNXWXQCJU-XMOWUHPBSA-N
Molecular Weight
292.090
Molecular Weight
292.28 g/mol
Molecular Formula
C15H16O6
Molecular Formula
C15H16O6
Molecular Formula
C15H16O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.167
Quantitative Estimate Of Drug Likeness（Qed）
0.578