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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35166
- Core Entity Id
- 42273
- Source Entity Count
- 1
- Preferred Name
- Thermopsamine
- Name En
- Pubchem Id
- 7082984
- Smiles Canonical
- C1CCN2CC3CC(C2C1)CN4C3CC(CC4)O
- Molecular Formula
- C15H26N2O
- Molecular Weight
- 250.3860
- Inchikey
- MMXKVQSOWVEFOB-NIFZNCRKSA-N
- Inchi
- InChI=1S/C15H26N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h11-15,18H,1-10H2/t11-,12-,13+,14+,15-/m1/s1
- Isomeric Smiles
- C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3C[C@H](CC4)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3159
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thermopsamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thermopsamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thermopsamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thermopsamine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046283
Tcmid
21301
Pub Chem
7082984
Tcmbank
TCMBANKIN000569
Etcm Ingredient
Thermopsamine
Itcmdb Generated
ITX-INGREDIENT-FA24B37E2E7B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H26N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h11-15,18H,1-10H2/t11-,12-,13+,14+,15-/m1/s1
Mol Wt
250.3859999999999
Smiles
C1CCN2CC3CC(C2C1)CN4C3CC(CC4)O
Mol Log P
1.3159
In Ch Ikey
MMXKVQSOWVEFOB-NIFZNCRKSA-N
Num Hdonors
1
Drug Likeness
0.702
Num Hacceptors
3
Isomeric Smiles
C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3C[C@H](CC4)O
Canonical Smiles
C1CCN2CC3CC(C2C1)CN4C3CC(CC4)O
Molecular Weight
250.200
Molecular Formula
C15H26N2O
Molecular Formula
C15H26N2O
Molecular Formula
C15H26N2O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.425
Quantitative Estimate Of Drug Likeness（Qed）
0.702