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
- 32274
- Core Entity Id
- 39063
- Source Entity Count
- 1
- Preferred Name
- Sachaconitine
- Name En
- Pubchem Id
- 101297639
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)C
- Molecular Formula
- C23H37NO4
- Molecular Weight
- 391.5520
- Inchikey
- NGWMZXLZSGJSRI-JPAZAREGSA-N
- Inchi
- InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(28-4)23-13-8-12-15(27-3)10-22(26,18(13)19(12)25)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9047
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sachaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sachaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sachaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sachaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
贡嘎山乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GONG GA SHAN WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Konka Mountain Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2227791
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2227791
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
贡嘎山乌头GONG GA SHAN WU TOUKonka Mountain MonkshoodCHEMBL2227791
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042737
Tcmid
19092
Pub Chem
10129763920056277
Tcmbank
TCMBANKIN037018
Etcm Ingredient
Sachaconitine
Itcmdb Generated
ITX-INGREDIENT-32685DBF28BE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(28-4)23-13-8-12-15(27-3)10-22(26,18(13)19(12)25)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1
Mol Wt
391.5520000000001
Mol Log P
1.9047
In Ch Ikey
NGWMZXLZSGJSRI-JPAZAREGSA-N
Tcm Name
贡嘎山乌头
Tcm Name2
GONG GA SHAN WU TOU
Mol2 Path
/TCM_database/2007_3d_all/19107.mol2
Reference
2191, 2208
Num Hdonors
2
Tcm Name En
Konka Mountain Monkshood
Drug Likeness
0.77
Num Hacceptors
5
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)C
Herb Alias Names
CHEMBL2227791
Molecular Weight
391.270
Molecular Weight
391.5 g/mol
Molecular Formula
C23H37NO4
Molecular Formula
C23H37NO4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.218
Quantitative Estimate Of Drug Likeness（Qed）
0.770