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
- 26449
- Core Entity Id
- 32587
- Source Entity Count
- 1
- Preferred Name
- Micromolide
- Name En
- Pubchem Id
- 101298746
- Smiles Canonical
- CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)O)C)C)(C)O
- Molecular Formula
- C20H32O6
- Molecular Weight
- 368.4700
- Inchikey
- LGZPXBXIIGFHEV-HNHMSQENSA-N
- Inchi
- InChI=1S/C20H32O6/c1-7-16-20(6,25)9-8-15(21)11(2)10-12(3)17(22)13(4)18(23)14(5)19(24)26-16/h8-9,11-14,16-17,22,25H,7,10H2,1-6H3/b9-8-/t11-,12+,13-,14-,16-,17+,20+/m1/s1
- Isomeric Smiles
- CC[C@@H]1[C@@](/C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0626
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micromolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Micromolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
micromolide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035513
Tcmid
14834
Pub Chem
101298746
Tcmbank
TCMBANKIN040057
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O6/c1-7-16-20(6,25)9-8-15(21)11(2)10-12(3)17(22)13(4)18(23)14(5)19(24)26-16/h8-9,11-14,16-17,22,25H,7,10H2,1-6H3/b9-8-/t11-,12+,13-,14-,16-,17+,20+/m1/s1
Mol Wt
368.4700000000001
Smiles
CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)O)C)C)(C)O
Mol Log P
2.062599999999999
In Ch Ikey
LGZPXBXIIGFHEV-HNHMSQENSA-N
Mol2 Path
/TCM_database/2007_3d_all/14842.mol2
Reference
5072
Num Hdonors
2
Drug Likeness
0.543
Num Hacceptors
6
Isomeric Smiles
CC[C@@H]1[C@@](/C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)(C)O
Canonical Smiles
CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)O)C)C)(C)O
Molecular Formula
C20H32O6
Molecular Formula
C20H32O6
Num Rotatable Bonds
1