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
- 30525
- Core Entity Id
- 37116
- Source Entity Count
- 1
- Preferred Name
- Potanine
- Name En
- Pubchem Id
- 24892914
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)O)CO
- Molecular Formula
- C24H39NO7
- Molecular Weight
- 453.5760
- Inchikey
- WKTTWFXPJFMZKZ-HECPYCSESA-N
- Inchi
- InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(27)23-13-8-12-14(30-2)9-22(32-4,16(13)17(12)28)24(29,20(23)25)19(31-3)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12?,13?,14-,15?,16?,17?,18?,19?,20?,21-,22+,23?,24?/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6O)OC)OC)O)OC)O)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.3831
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Potanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Potanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Potanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
potanine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040612
Tcmid
17731
Pub Chem
24892914
Tcmbank
TCMBANKIN046121
Etcm Ingredient
Potanine
Itcmdb Generated
ITX-INGREDIENT-CAEE72B50EAC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(27)23-13-8-12-14(30-2)9-22(32-4,16(13)17(12)28)24(29,20(23)25)19(31-3)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12?,13?,14-,15?,16?,17?,18?,19?,20?,21-,22+,23?,24?/m0/s1
Mol Wt
453.5760000000002
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)O)CO
Mol Log P
-0.3830999999999974
In Ch Ikey
WKTTWFXPJFMZKZ-HECPYCSESA-N
Mol2 Path
/TCM_database/2007_3d_all/17745.mol2
Reference
2190
Num Hdonors
4
Drug Likeness
0.446
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6O)OC)OC)O)OC)O)CO
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)O)CO
Molecular Weight
453.270
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.446