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
- 22692
- Core Entity Id
- 28407
- Source Entity Count
- 1
- Preferred Name
- Isolappaconitine
- Name En
- Pubchem Id
- 101611195
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
- Molecular Formula
- C32H44N2O8
- Molecular Weight
- 584.7100
- Inchikey
- VUTCZQISWNZQOW-ZYYSWALGSA-N
- Inchi
- InChI=1S/C32H44N2O8/c1-6-34-16-29(42-27(36)18-9-7-8-10-21(18)33-17(2)35)12-11-24(40-4)32-20-13-19-22(39-3)14-30(37,25(20)26(19)41-5)31(38,28(32)34)15-23(29)32/h7-10,19-20,22-26,28,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25-,26+,28-,29-,30-,31-,32-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2216
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isolappaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isolappaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolappaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isolappaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030841
Npass
NPC95823
Tcmid
11473
Pub Chem
101611195
Tcmbank
TCMBANKIN041540
Etcm Ingredient
Isolappaconitine
Itcmdb Generated
ITX-INGREDIENT-4FAE693D7F42
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H44N2O8/c1-6-34-16-29(42-27(36)18-9-7-8-10-21(18)33-17(2)35)12-11-24(40-4)32-20-13-19-22(39-3)14-30(37,25(20)26(19)41-5)31(38,28(32)34)15-23(29)32/h7-10,19-20,22-26,28,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25-,26+,28-,29-,30-,31-,32-/m1/s1
Mol Wt
584.7100000000002
Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Mol Log P
2.2216
In Ch Ikey
VUTCZQISWNZQOW-ZYYSWALGSA-N
Mol2 Path
/TCM_database/2007_3d_all/11476.mol2
Reference
660
Num Hdonors
3
Drug Likeness
0.414
Num Hacceptors
9
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Molecular Weight
584.310
Molecular Weight
584.7 g/mol
Molecular Formula
C32H44N2O8
Molecular Formula
C32H44N2O8
Molecular Formula
C32H44N2O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.414