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
- 3328
- Core Entity Id
- 6886
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydro-1,2-secomicrominutinin-9-o-glucoside
- Name En
- Pubchem Id
- 101006836
- Smiles Canonical
- C=C1COC2C1C3=C(O2)C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)CCC(=O)O
- Molecular Formula
- C20H24O10
- Molecular Weight
- 424.4020
- Inchikey
- AXYSIKOPDGEKMQ-QYWOBLHTSA-N
- Inchi
- InChI=1S/C20H24O10/c1-8-7-27-19-13(8)14-10(28-19)4-2-9(3-5-12(22)23)18(14)30-20-17(26)16(25)15(24)11(6-21)29-20/h2,4,11,13,15-17,19-21,24-26H,1,3,5-7H2,(H,22,23)/t11-,13+,15-,16+,17-,19-,20+/m1/s1
- Isomeric Smiles
- C=C1CO[C@H]2[C@@H]1C3=C(O2)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7290
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3690
- 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-9-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydro-1,2-secomicrominutinin-9-o-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydro-1,2-secomicrominutinin-9-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007346
Tcmid
5709
Pub Chem
101006836
Tcmbank
TCMBANKIN050137
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O10/c1-8-7-27-19-13(8)14-10(28-19)4-2-9(3-5-12(22)23)18(14)30-20-17(26)16(25)15(24)11(6-21)29-20/h2,4,11,13,15-17,19-21,24-26H,1,3,5-7H2,(H,22,23)/t11-,13+,15-,16+,17-,19-,20+/m1/s1
Mol Wt
424.4020000000002
Smiles
C=C1COC2C1C3=C(O2)C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)CCC(=O)O
Mol Log P
-0.7289999999999994
In Ch Ikey
AXYSIKOPDGEKMQ-QYWOBLHTSA-N
Mol2 Path
/TCM_database/2007_3d_all/05710.mol2
Reference
2421
Num Hdonors
5
Drug Likeness
0.369
Num Hacceptors
9
Isomeric Smiles
C=C1CO[C@H]2[C@@H]1C3=C(O2)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CCC(=O)O
Canonical Smiles
C=C1COC2C1C3=C(O2)C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)CCC(=O)O
Molecular Formula
C20H24O10
Molecular Formula
C20H24O10
Num Rotatable Bonds
6