Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25006
- Core Entity Id
- 30990
- Source Entity Count
- 1
- Preferred Name
- L-undecylenyl-3,4-methylenedioxybenzene
- Name En
- Pubchem Id
- 134884778
- Smiles Canonical
- CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2
- Molecular Formula
- C18H26O2
- Molecular Weight
- 274.4040
- Inchikey
- DEHDKPYUMUUMTK-ZHACJKMWSA-N
- Inchi
- InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-16-12-13-17-18(14-16)20-15-19-17/h10-14H,2-9,15H2,1H3/b11-10+
- Isomeric Smiles
- CCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2
- Cas Id
- Ob Score
- 47.9730
- Mol Logp
- 5.5692
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Undecylenyl-3,4-Methylenedioxybenzene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Undecylenyl-3,4-Methylenedioxybenzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-undecylenyl-3,4-methylenedioxybenzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-undecylenyl-3,4-methylenedioxybenzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
l-undecylenyl-3,4-methylenedioxybenzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
l-undecylenyl-3,4-methylenedioxybenzene
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033716
Tcmsp
MOL001621
Sym Map
SMIT04006
Pub Chem
134884778
Tcmbank
TCMBANKIN032936
Etcm Ingredient
l-undecylenyl-3,4-methylenedioxybenzene
Itcmdb Generated
ITX-INGREDIENT-46E352A52F54
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-16-12-13-17-18(14-16)20-15-19-17/h10-14H,2-9,15H2,1H3/b11-10+
Mol Wt
274.4040000000001
Mol Log P
5.569200000000006
Version
v1,v2
In Ch Ikey
DEHDKPYUMUUMTK-ZHACJKMWSA-N
Ob Score
47.97347.9733448647.973345
Suppress
0
Num Hdonors
0
Drug Likeness
0.548
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2
Molecule Weight
274.44
Canonical Smiles
CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2
Molecular Weight
274.190
Molecular Weight
274.44
Molecular Formula
C18H26O2
Molecular Formula
C18H26O2
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.548