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
- 27237
- Core Entity Id
- 33460
- Source Entity Count
- 1
- Preferred Name
- N-deacetylfinaconitine
- Name En
- Pubchem Id
- 5316363
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4(C5(C6OC)O)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
- Molecular Formula
- C30H42N2O9
- Molecular Weight
- 574.6710
- Inchikey
- RWSQAGKPXAUFSH-PPVHBNEVSA-N
- Inchi
- InChI=1S/C30H42N2O9/c1-5-32-15-25(41-23(33)16-8-6-7-9-18(16)31)11-10-21(39-3)29-20(25)14-26(34,24(29)32)27(35)13-19(38-2)17-12-28(29,36)30(27,37)22(17)40-4/h6-9,17,19-22,24,34-37H,5,10-15,31H2,1-4H3/t17-,19+,20-,21?,22?,24?,25-,26+,27+,28-,29?,30+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34[C@@H]2C[C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5(C6OC)O)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
- Cas Id
- Ob Score
- Mol Logp
- 0.0752
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Deacetylfinaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-deacetylfinaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-deacetylfinaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-deacetylfinaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036468
Npass
NPC234940
Tcmid
4740
Tcm Id
2489724898
Pub Chem
5316363
Tcmbank
TCMBANKIN003532
Etcm Ingredient
N-Deacetylfinaconitine
Itcmdb Generated
ITX-INGREDIENT-729D45771303
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42N2O9/c1-5-32-15-25(41-23(33)16-8-6-7-9-18(16)31)11-10-21(39-3)29-20(25)14-26(34,24(29)32)27(35)13-19(38-2)17-12-28(29,36)30(27,37)22(17)40-4/h6-9,17,19-22,24,34-37H,5,10-15,31H2,1-4H3/t17-,19+,20-,21?,22?,24?,25-,26+,27+,28-,29?,30+/m1/s1
Mol Wt
574.6710000000002
Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4(C5(C6OC)O)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
Mol Log P
0.07520000000000271
In Ch Ikey
RWSQAGKPXAUFSH-PPVHBNEVSA-N
Num Hdonors
5
Drug Likeness
0.231
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2C[C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5(C6OC)O)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4(C5(C6OC)O)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
Molecular Weight
574.290
Molecular Weight
0
Molecular Formula
C30H42N2O9
Molecular Formula
C30H42N2O9
Molecular Formula
C30H42N2O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.231