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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11685
- Core Entity Id
- 16158
- Source Entity Count
- 1
- Preferred Name
- Assafoetidin
- Name En
- Pubchem Id
- 131751454
- Smiles Canonical
- CC1=C(C(C(CC1)O)(C)C)CCC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C
- Molecular Formula
- C24H30O4
- Molecular Weight
- 382.5000
- Inchikey
- FDKWXRYTMNZMOF-SSZFMOIBSA-N
- Inchi
- InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13-
- Isomeric Smiles
- CC1=C(C(C(CC1)O)(C)C)CC/C(=C\COC2=CC3=C(C=C2)C=CC(=O)O3)/C
- Cas Id
- Ob Score
- Mol Logp
- 5.3957
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Assafoetidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Assafoetidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Assafoetidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Assafoetidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
assafoetidin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017161
Tcmid
1909
Sym Map
SMIT22448
Pub Chem
131751454
Tcmbank
TCMBANKIN010115
Etcm Ingredient
Assafoetidin
Itcmdb Generated
ITX-INGREDIENT-3DD377EDD424ITX-INGREDIENT-5E1BB7B91BA4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13-
Mol Wt
382.5000000000001
Smiles
CC1=C(C(C(CC1)O)(C)C)CCC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C
Mol Log P
5.395700000000006
Version
v2
In Ch Ikey
FDKWXRYTMNZMOF-SSZFMOIBSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.537
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(C(CC1)O)(C)C)CC/C(=C\COC2=CC3=C(C=C2)C=CC(=O)O3)/C
Canonical Smiles
CC1=C(C(C(CC1)O)(C)C)CCC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C
Molecular Weight
382.210
Molecular Weight
382.5 g/mol
Molecular Formula
C24H30O4
Molecular Formula
C24H30O4
Molecular Formula
C24H30O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.981
Quantitative Estimate Of Drug Likeness（Qed）
0.547