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
- 28919
- Core Entity Id
- 35329
- Source Entity Count
- 1
- Preferred Name
- Pallasone c
- Name En
- Pubchem Id
- 15871062
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Molecular Formula
- C26H42O4
- Molecular Weight
- 418.6180
- Inchikey
- QMSKBZUESOBMOM-KHPPLWFESA-N
- Inchi
- InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h10-11,21,28H,3-9,12-20H2,1-2H3/b11-10-
- Isomeric Smiles
- CCCCCCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 7.2983
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.1440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pallasone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pallasone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pallasone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pallasone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-2-Hydroxy-5-methoxy-3-(nonadec-10-en-1-yl)cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-2-Hydroxy-5-methoxy-3-(nonadec-10-en-1-yl)cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
78472-09-0
Role
alias
Source
HERB_v2
Preferred
No
Name
78472-09-0
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-2-Hydroxy-5-methoxy-3-(nonadec-10-en-1-yl)cyclohexa-2,5-diene-1,4-dione78472-09-0
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038646
Tcmid
16533
Pub Chem
15871062
Tcmbank
TCMBANKIN040871
Etcm Ingredient
Pallasone C
Itcmdb Generated
ITX-INGREDIENT-F3E2BA8B22C6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h10-11,21,28H,3-9,12-20H2,1-2H3/b11-10-
Mol Wt
418.6180000000002
Smiles
CCCCCCCCC=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Mol Log P
7.298300000000008
In Ch Ikey
QMSKBZUESOBMOM-KHPPLWFESA-N
Mol2 Path
/TCM_database/2007_3d_all/16544.mol2
Reference
3125, 3126
Num Hdonors
1
Drug Likeness
0.144
Num Hacceptors
4
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Canonical Smiles
CCCCCCCCC=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Herb Alias Names
78472-09-0(Z)-2-Hydroxy-5-methoxy-3-(nonadec-10-en-1-yl)cyclohexa-2,5-diene-1,4-dione
Molecular Weight
418.310
Molecular Weight
418.6 g/mol
Molecular Formula
C26H42O4
Molecular Formula
C26H42O4
Molecular Formula
C26H42O4
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.106