IngredientID 14591
Cis-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane
C26H32O6
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14591
- Core Entity Id
- 19383
- Source Entity Count
- 1
- Preferred Name
- Cis-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane
- Name En
- Pubchem Id
- 101113414
- Smiles Canonical
- COC1=CC(=C(C=C1C=CC2CCC2C=CC3=CC(=C(C=C3OC)OC)OC)OC)OC
- Molecular Formula
- C26H32O6
- Molecular Weight
- 440.5360
- Inchikey
- QVUVDTBUZRSEJI-RVJRRAAUSA-N
- Inchi
- InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)11-9-17-7-8-18(17)10-12-20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3/b11-9-,12-10+/t17-,18+/m0/s1
- Isomeric Smiles
- COC1=CC(=C(C=C1/C=C/[C@@H]2CC[C@H]2/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.4910
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-1-(2,4,5-Trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl) cyclobutane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-1-(2,4,5-Trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl) cyclobutane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
扇山姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN SHAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flabellate Galangal*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cis-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutanecis-1-(2,4,5-Trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl) cyclobutanetrans-1-(2,4,5-Trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl) cyclobutane扇山姜SHAN SHAN JIANGFlabellate Galangal*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020738HBIN046631
Tcmid
2191721918
Pub Chem
101113414101113417
Tcmbank
TCMBANKIN004834TCMBANKIN025473TCMBANKIN061710
Itcmdb Generated
ITX-INGREDIENT-AFA49441B994ITX-INGREDIENT-CD06AEDA5767
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)11-9-17-7-8-18(17)10-12-20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3/b11-9-,12-10+/t17-,18+/m0/s1InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)11-9-17-7-8-18(17)10-12-20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3/b11-9-,12-10+/t17-,18-/m0/s1
Mol Wt
440.5360000000003
Smiles
COC1=CC(=C(C=C1C=CC2CCC2C=CC3=CC(=C(C=C3OC)OC)OC)OC)OC
Mol Log P
5.491000000000005
In Ch Ikey
QVUVDTBUZRSEJI-RVJRRAAUSA-NQVUVDTBUZRSEJI-VNIRGUHJSA-N
Tcm Name
扇山姜
Tcm Name2
SHAN SHAN JIANG
Mol2 Path
/TCM_database/2007_3d_all/21933.mol2/TCM_database/2007_3d_all/21934.mol2
Reference
5122
Num Hdonors
0
Tcm Name En
Flabellate Galangal*
Drug Likeness
0.487
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=C(C=C1/C=C/[C@@H]2CC[C@H]2/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OCCOC1=CC(=C(C=C1/C=C/[C@H]2CC[C@H]2/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OC
Canonical Smiles
COC1=CC(=C(C=C1C=CC2CCC2C=CC3=CC(=C(C=C3OC)OC)OC)OC)OC
Molecular Formula
C26H32O6
Molecular Formula
C26H32O6
Num Rotatable Bonds
10