Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3329
- Core Entity Id
- 6887
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydro-1,2-secomicrominutinin methyl ester
- Name En
- Pubchem Id
- 15480777
- Smiles Canonical
- COC(=O)CCC1=C(C2=C(C=C1)OC3C2C(=C)CO3)O
- Molecular Formula
- C15H16O5
- Molecular Weight
- 276.2880
- Inchikey
- SJXYACLNLKSVSV-SWLSCSKDSA-N
- Inchi
- InChI=1S/C15H16O5/c1-8-7-19-15-12(8)13-10(20-15)5-3-9(14(13)17)4-6-11(16)18-2/h3,5,12,15,17H,1,4,6-7H2,2H3/t12-,15+/m0/s1
- Isomeric Smiles
- COC(=O)CCC1=C(C2=C(C=C1)O[C@@H]3[C@H]2C(=C)CO3)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8863
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6740
- 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 methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydro-1,2-secomicrominutinin methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydro-1,2-secomicrominutinin methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007347
Tcmid
5710
Pub Chem
15480777
Tcmbank
TCMBANKIN040575
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O5/c1-8-7-19-15-12(8)13-10(20-15)5-3-9(14(13)17)4-6-11(16)18-2/h3,5,12,15,17H,1,4,6-7H2,2H3/t12-,15+/m0/s1
Mol Wt
276.288
Smiles
COC(=O)CCC1=C(C2=C(C=C1)OC3C2C(=C)CO3)O
Mol Log P
1.8863
In Ch Ikey
SJXYACLNLKSVSV-SWLSCSKDSA-N
Mol2 Path
/TCM_database/2007_3d_all/05711.mol2
Reference
2421
Num Hdonors
1
Drug Likeness
0.674
Num Hacceptors
5
Isomeric Smiles
COC(=O)CCC1=C(C2=C(C=C1)O[C@@H]3[C@H]2C(=C)CO3)O
Canonical Smiles
COC(=O)CCC1=C(C2=C(C=C1)OC3C2C(=C)CO3)O
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
3