IngredientID 35460
(±)-trans-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cy clohex-1-ene
C24H28O4
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35460
- Core Entity Id
- 42604
- Source Entity Count
- 1
- Preferred Name
- (±)-trans-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cy clohex-1-ene
- Name En
- Pubchem Id
- 9907899
- Smiles Canonical
- COC1=C(C=C(C=C1)C=CC2CCC=CC2C3=CC(=C(C=C3)OC)OC)OC
- Molecular Formula
- C24H28O4
- Molecular Weight
- 380.4840
- Inchikey
- PHLVYOUORNHOLU-ORRSMYTKSA-N
- Inchi
- InChI=1S/C24H28O4/c1-25-21-13-10-17(15-23(21)27-3)9-11-18-7-5-6-8-20(18)19-12-14-22(26-2)24(16-19)28-4/h6,8-16,18,20H,5,7H2,1-4H3/b11-9+/t18-,20-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)/C=C/[C@H]2CCC=C[C@H]2C3=CC(=C(C=C3)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.4842
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(±)-trans-3-(3,4-Dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(±)-trans-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cy clohex-1-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(±)-trans-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cy clohex-1-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(±)-trans-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cy clohex-1-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+/-)-cis-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cyclohex-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-cis-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cyclohex-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(±)-trans-3-(3,4-Dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene(+/-)-cis-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cyclohex-1-ene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046670
Tcmid
6281
Pub Chem
9907899
Tcmbank
TCMBANKIN001904
Etcm Ingredient
(±)-trans-3-(3,4-Dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene
Itcmdb Generated
ITX-INGREDIENT-A8B408B9A688
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H28O4/c1-25-21-13-10-17(15-23(21)27-3)9-11-18-7-5-6-8-20(18)19-12-14-22(26-2)24(16-19)28-4/h6,8-16,18,20H,5,7H2,1-4H3/b11-9+/t18-,20-/m1/s1
Mol Wt
380.4840000000002
Smiles
COC1=C(C=C(C=C1)C=CC2CCC=CC2C3=CC(=C(C=C3)OC)OC)OC
Mol Log P
5.484200000000006
In Ch Ikey
PHLVYOUORNHOLU-ORRSMYTKSA-N
Num Hdonors
0
Drug Likeness
0.596
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=C(C=C1)/C=C/[C@H]2CCC=C[C@H]2C3=CC(=C(C=C3)OC)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)C=CC2CCC=CC2C3=CC(=C(C=C3)OC)OC)OC
Herb Alias Names
(+/-)-cis-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cyclohex-1-ene
Molecular Weight
380.200
Molecular Formula
C24H28O4
Molecular Formula
C24H28O4
Molecular Formula
C24H28O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.100
Quantitative Estimate Of Drug Likeness（Qed）
0.596