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
- 3326
- Core Entity Id
- 6884
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydro-1,2-secomicrominutinin
- Name En
- Pubchem Id
- 15480778
- Smiles Canonical
- C=C1COC2C1C3=C(O2)C=CC(=C3O)CCC(=O)O
- Molecular Formula
- C14H14O5
- Molecular Weight
- 262.2610
- Inchikey
- STKXUBBSZBYOQM-SMDDNHRTSA-N
- Inchi
- InChI=1S/C14H14O5/c1-7-6-18-14-11(7)12-9(19-14)4-2-8(13(12)17)3-5-10(15)16/h2,4,11,14,17H,1,3,5-6H2,(H,15,16)/t11-,14+/m0/s1
- Isomeric Smiles
- C=C1CO[C@H]2[C@@H]1C3=C(O2)C=CC(=C3O)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7979
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-dihydro-1,2-secomicrominutinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydro-1,2-secomicrominutinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydro-1,2-secomicrominutinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007345
Tcmid
5708
Pub Chem
15480778
Tcmbank
TCMBANKIN047896
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H14O5/c1-7-6-18-14-11(7)12-9(19-14)4-2-8(13(12)17)3-5-10(15)16/h2,4,11,14,17H,1,3,5-6H2,(H,15,16)/t11-,14+/m0/s1
Mol Wt
262.2609999999999
Smiles
C=C1COC2C1C3=C(O2)C=CC(=C3O)CCC(=O)O
Mol Log P
1.7979
In Ch Ikey
STKXUBBSZBYOQM-SMDDNHRTSA-N
Mol2 Path
/TCM_database/2007_3d_all/05709.mol2
Reference
2421
Num Hdonors
2
Drug Likeness
0.812
Num Hacceptors
4
Isomeric Smiles
C=C1CO[C@H]2[C@@H]1C3=C(O2)C=CC(=C3O)CCC(=O)O
Canonical Smiles
C=C1COC2C1C3=C(O2)C=CC(=C3O)CCC(=O)O
Molecular Formula
C14H14O5
Molecular Formula
C14H14O5
Num Rotatable Bonds
3