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
- 27239
- Core Entity Id
- 33462
- Source Entity Count
- 1
- Preferred Name
- N-deacetylranaconitine
- Name En
- Pubchem Id
- 5316374
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
- Molecular Formula
- C30H42N2O8
- Molecular Weight
- 558.6720
- Inchikey
- XQLNSFNGDUVVBU-JLUYQVTISA-N
- Inchi
- InChI=1S/C30H42N2O8/c1-5-32-15-26(40-24(33)16-8-6-7-9-18(16)31)11-10-22(38-3)29-20-12-17-19(37-2)13-28(35,30(20,36)23(17)39-4)27(34,25(29)32)14-21(26)29/h6-9,17,19-23,25,34-36H,5,10-15,31H2,1-4H3/t17-,19+,20+,21-,22?,23?,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@@H]4[C@@]5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
- Cas Id
- Ob Score
- Mol Logp
- 0.9603
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Deacetylranaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-deacetylranaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-deacetylranaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-deacetylranaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036470
Npass
NPC263672
Tcmid
4770
Tcm Id
2123524062489924900
Pub Chem
5316374
Tcmbank
TCMBANKIN005473
Etcm Ingredient
N-Deacetylranaconitine
Itcmdb Generated
ITX-INGREDIENT-E5790D285441
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42N2O8/c1-5-32-15-26(40-24(33)16-8-6-7-9-18(16)31)11-10-22(38-3)29-20-12-17-19(37-2)13-28(35,30(20,36)23(17)39-4)27(34,25(29)32)14-21(26)29/h6-9,17,19-23,25,34-36H,5,10-15,31H2,1-4H3/t17-,19+,20+,21-,22?,23?,25?,26-,27+,28+,29?,30+/m1/s1
Mol Wt
558.6720000000001
Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
Mol Log P
0.9603000000000026
In Ch Ikey
XQLNSFNGDUVVBU-JLUYQVTISA-N
Num Hdonors
4
Drug Likeness
0.294
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2C[C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N
Molecular Weight
558.290
Molecular Weight
0
Molecular Formula
C30H42N2O8
Molecular Formula
C30H42N2O8
Molecular Formula
C30H42N2O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.949
Quantitative Estimate Of Drug Likeness（Qed）
0.294