ITCMDBv1
IngredientID 2097

2-methoxy-5-acetoxy-6-methyl-3-[(z)-10'-pentadecenyl]-1,4-benzoquinone

C25H38O5

Back to Browse

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
2097
Core Entity Id
5520
Source Entity Count
1
Preferred Name
2-methoxy-5-acetoxy-6-methyl-3-[(z)-10'-pentadecenyl]-1,4-benzoquinone
Name En
Pubchem Id
5319395
Smiles Canonical
CCCCC=CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C)OC
Molecular Formula
C25H38O5
Molecular Weight
418.5740
Inchikey
GQGSZVZNLTULMP-HJWRWDBZSA-N
Inchi
InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(30-20(3)26)19(2)22(27)25(21)29-4/h8-9H,5-7,10-18H2,1-4H3/b9-8-
Isomeric Smiles
CCCC/C=C\CCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C)OC
Cas Id
Ob Score
Mol Logp
6.1331
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
15
Drug Likeness
0.1380
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-Methoxy-5-acetoxy-6-methyl-3-[(z)-10'-pentadecenyl]-1,4-ben-zoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methoxy-5-acetoxy-6-methyl-3-[(z)-10'-pentadecenyl]-1,4-benzoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methoxy-5-acetoxy-6-methyl-3-[(z)-10'-pentadecenyl]-1,4-benzoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
披针杜茎山
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI ZHEN DU JING SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lanceolate Maesa*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Methoxy-5-acetoxy-6-methyl-3-[(z)-10'-pentadecenyl]-1,4-ben-zoquinone披针杜茎山PI ZHEN DU JING SHANLanceolate Maesa*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005897
Tcmid
13822
Pub Chem
5319395
Tcmbank
TCMBANKIN007710
Itcmdb Generated
ITX-INGREDIENT-FC8329770DBA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(30-20(3)26)19(2)22(27)25(21)29-4/h8-9H,5-7,10-18H2,1-4H3/b9-8-
Mol Wt
418.5740000000002
Mol Log P
6.133100000000006
In Ch Ikey
GQGSZVZNLTULMP-HJWRWDBZSA-N
Tcm Name
披针杜茎山
Tcm Name2
PI ZHEN DU JING SHAN
Mol2 Path
/TCM_database/2007_3d_all/13829.mol2
Reference
1860
Num Hdonors
0
Tcm Name En
Lanceolate Maesa*
Drug Likeness
0.138
Num Hacceptors
5
Isomeric Smiles
CCCC/C=C\CCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C)OC
Canonical Smiles
CCCCC=CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C)OC
Molecular Formula
C25H38O5
Num Rotatable Bonds
15