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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7592
- Core Entity Id
- 11621
- Source Entity Count
- 1
- Preferred Name
- 6-epiforesticine
- Name En
- Pubchem Id
- 101228826
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)OC)COC
- Molecular Formula
- C24H39NO6
- Molecular Weight
- 437.5770
- Inchikey
- AUFPYCWNRDFSAE-SMCICNQZSA-N
- Inchi
- InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(31-4)24-13-8-12-14(30-3)9-23(28,16(13)18(12)26)17(21(24)25)19(27)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- 0.5020
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Epiforesticine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Epiforesticine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-epiforesticine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-epiforesticine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
瓜叶乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA YE WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemsley Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
瓜叶乌头GUA YE WU TOUHemsley Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012334
Npass
NPC28785
Tcmid
6914
Pub Chem
101228826
Tcmbank
TCMBANKIN039696
Etcm Ingredient
6-Epiforesticine
Itcmdb Generated
ITX-INGREDIENT-D78C80AEC67E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(31-4)24-13-8-12-14(30-3)9-23(28,16(13)18(12)26)17(21(24)25)19(27)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1
Mol Wt
437.5770000000002
Mol Log P
0.5020000000000016
In Ch Ikey
AUFPYCWNRDFSAE-SMCICNQZSA-N
Tcm Name
瓜叶乌头
Tcm Name2
GUA YE WU TOU
Mol2 Path
/TCM_database/2007_3d_all/06915.mol2
Reference
2208
Num Hdonors
3
Tcm Name En
Hemsley Monkshood
Drug Likeness
0.577
Num Hacceptors
7
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)OC)COC
Molecular Weight
437.280
Molecular Weight
437.6 g/mol
Molecular Formula
C24H39NO6
Molecular Formula
C24H39NO6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.104
Quantitative Estimate Of Drug Likeness（Qed）
0.577