Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6147
- Core Entity Id
- 10015
- Source Entity Count
- 1
- Preferred Name
- 4-methoxy-6-[(e)-prop-1-enyl]-1,3-benzodioxole
- Name En
- Pubchem Id
- 6436484
- Smiles Canonical
- CC=CC1=CC2=C(C(=C1)OC)OCO2
- Molecular Formula
- C11H12O3
- Molecular Weight
- 192.2140
- Inchikey
- DHUZAAUGHUHIDS-ONEGZZNKSA-N
- Inchi
- InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+
- Isomeric Smiles
- C/C=C/C1=CC2=C(C(=C1)OC)OCO2
- Cas Id
- 18312-21-5
- Ob Score
- 46.1730
- Mol Logp
- 2.4570
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methoxy-6-[(E)-Prop-1-Enyl]-1,3-Benzodioxole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-methoxy-6-[(e)-prop-1-enyl]-1,3-benzodioxole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methoxy-6-[(e)-prop-1-enyl]-1,3-benzodioxole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-4-methoxy-6-(prop-1-en-1-yl)benzo[d][1,3]dioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-methoxy-6-(prop-1-en-1-yl)benzo[d][1,3]dioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Isomyristicin
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Isomyristicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole, 4-methoxy-6-(1-propen-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole, 4-methoxy-6-(1-propen-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
18312-21-5
Role
alias
Source
HERB_v2
Preferred
No
Name
18312-21-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-62-7
Role
alias
Source
HERB_v2
Preferred
No
Name
487-62-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 242-198-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 242-198-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomyristicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomyristicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-isomyristicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-isomyristicin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-methoxy-6-(prop-1-en-1-yl)benzo[d][1,3]dioxole(E)-Isomyristicin1,3-Benzodioxole, 4-methoxy-6-(1-propen-1-yl)-18312-21-54-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole487-62-7EINECS 242-198-3IsomyristicinTrans-isomyristicin
Cross References
Trusted external identifiers retained for this final record.
Cas
18312-21-5
Herb
HBIN010620HBIN030968
Npass
NPC33271
Tcmid
11549
Tcmsp
MOL011777
Sym Map
SMIT12629
Pub Chem
6436484
Tcmbank
TCMBANKIN059447
Etcm Ingredient
4-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole
Itcmdb Generated
ITX-INGREDIENT-764CD4B16211
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+
Mol Wt
192.2139999999999
Cas Id
18312-21-5
Smiles
CC=CC1=CC2=C(C(=C1)OC)OCO2
Mol Log P
2.457000000000001
Version
v1,v2
In Ch Ikey
DHUZAAUGHUHIDS-ONEGZZNKSA-N
Ob Score
46.17346.17320276
Suppress
0
Num Hdonors
0
Drug Likeness
0.72
Num Hacceptors
3
Isomeric Smiles
C/C=C/C1=CC2=C(C(=C1)OC)OCO2
Molecule Weight
192.23
Canonical Smiles
CC=CC1=CC2=C(C(=C1)OC)OCO2
Herb Alias Names
IsomyristicinTrans-isomyristicin18312-21-5(E)-Isomyristicin487-62-71,3-Benzodioxole, 4-methoxy-6-(1-propen-1-yl)-4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxoleEINECS 242-198-3(E)-4-methoxy-6-(prop-1-en-1-yl)benzo[d][1,3]dioxole
Molecular Weight
192.080
Molecular Weight
192.21 g/mol
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.154
Quantitative Estimate Of Drug Likeness（Qed）
0.720