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
- 19958
- Core Entity Id
- 25363
- Source Entity Count
- 1
- Preferred Name
- Genicunine a
- Name En
- Pubchem Id
- 102007325
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)O)O)OC)C
- Molecular Formula
- C22H35NO4
- Molecular Weight
- 377.5250
- Inchikey
- HKGMHDMSESOCGT-YISBXEQFSA-N
- Inchi
- InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(27-3)22-12-7-11-14(24)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 1.2506
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Genicunine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genicunine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
genicunine a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027440
Tcmid
8270
Pub Chem
102007325
Tcmbank
TCMBANKIN048720
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(27-3)22-12-7-11-14(24)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1
Mol Wt
377.5250000000001
Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)O)O)OC)C
Mol Log P
1.2506
In Ch Ikey
HKGMHDMSESOCGT-YISBXEQFSA-N
Mol2 Path
/TCM_database/2007_3d_all/08271.mol2
Reference
2191
Num Hdonors
3
Drug Likeness
0.676
Num Hacceptors
5
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)OC)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)O)O)OC)C
Molecular Weight
377.5 g/mol
Molecular Formula
C22H35NO4
Molecular Formula
C22H35NO4
Num Rotatable Bonds
2