Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30523
- Core Entity Id
- 37114
- Source Entity Count
- 1
- Preferred Name
- Potanidine a
- Name En
- Pubchem Id
- 24893665
- Smiles Canonical
- CCCCOC(=O)CC(C)C(=O)NC1=CC=CC=C1C(=O)OCC23CCC(C45C2C(C(C4N(C3)CC)(C6(CC(C7CC5C6C7OC)OC)O)O)OC)OC
- Molecular Formula
- C41H60N2O11
- Molecular Weight
- 756.9340
- Inchikey
- DGZCKGSTKCCGOW-IWAZEAHPSA-N
- Inchi
- InChI=1S/C41H60N2O11/c1-8-10-17-53-30(44)18-23(3)35(45)42-27-14-12-11-13-24(27)36(46)54-22-38-16-15-29(50-5)40-26-19-25-28(49-4)20-39(47,31(26)32(25)51-6)41(48,34(52-7)33(38)40)37(40)43(9-2)21-38/h11-14,23,25-26,28-29,31-34,37,47-48H,8-10,15-22H2,1-7H3,(H,42,45)/t23?,25?,26?,28-,29?,31?,32?,33?,34?,37?,38-,39+,40?,41-/m0/s1
- Isomeric Smiles
- CCCCOC(=O)CC(C)C(=O)NC1=CC=CC=C1C(=O)OC[C@@]23CCC(C45C2C([C@](C4N(C3)CC)([C@]6(C[C@@H](C7CC5C6C7OC)OC)O)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4437
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Potanidine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Potanidine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Potanidine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
potanidine a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040610
Npass
NPC218883
Tcmid
17729
Pub Chem
24893665
Tcmbank
TCMBANKIN013209
Etcm Ingredient
Potanidine A
Itcmdb Generated
ITX-INGREDIENT-2FE1C6E4BD2C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H60N2O11/c1-8-10-17-53-30(44)18-23(3)35(45)42-27-14-12-11-13-24(27)36(46)54-22-38-16-15-29(50-5)40-26-19-25-28(49-4)20-39(47,31(26)32(25)51-6)41(48,34(52-7)33(38)40)37(40)43(9-2)21-38/h11-14,23,25-26,28-29,31-34,37,47-48H,8-10,15-22H2,1-7H3,(H,42,45)/t23?,25?,26?,28-,29?,31?,32?,33?,34?,37?,38-,39+,40?,41-/m0/s1
Mol Wt
756.9340000000004
Smiles
CCCCOC(=O)CC(C)C(=O)NC1=CC=CC=C1C(=O)OCC23CCC(C45C2C(C(C4N(C3)CC)(C6(CC(C7CC5C6C7OC)OC)O)O)OC)OC
Mol Log P
3.443700000000005
In Ch Ikey
DGZCKGSTKCCGOW-IWAZEAHPSA-N
Num Hdonors
3
Drug Likeness
0.177
Num Hacceptors
12
Isomeric Smiles
CCCCOC(=O)CC(C)C(=O)NC1=CC=CC=C1C(=O)OC[C@@]23CCC(C45C2C([C@](C4N(C3)CC)([C@]6(C[C@@H](C7CC5C6C7OC)OC)O)O)OC)OC
Canonical Smiles
CCCCOC(=O)CC(C)C(=O)NC1=CC=CC=C1C(=O)OCC23CCC(C45C2C(C(C4N(C3)CC)(C6(CC(C7CC5C6C7OC)OC)O)O)OC)OC
Molecular Weight
756.420
Molecular Formula
C41H60N2O11
Molecular Formula
C41H60N2O11
Molecular Formula
C41H60N2O11
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.177