Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28950
- Core Entity Id
- 35364
- Source Entity Count
- 1
- Preferred Name
- Pallasone
- Name En
- Pubchem Id
- 5318483
- Smiles Canonical
- CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
- Molecular Formula
- C24H38O3
- Molecular Weight
- 374.5650
- Inchikey
- YYCCUFKHCNSRIA-HJWRWDBZSA-N
- Inchi
- InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-
- Isomeric Smiles
- CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC
- Cas Id
- 56495-82-0
- Ob Score
- 43.8740
- Mol Logp
- 6.6324
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pallasone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pallasone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pallasone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
56495-82-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
56495-82-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2-delta(sup 10')-cis-heptadecenyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-2-delta(sup 10')-cis-heptadecenyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2005301
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2005301
Role
alias
Source
HERB_v2
Preferred
No
Name
GW0P1VS52W
Role
alias
Source
HERB_v2
Preferred
No
Name
GW0P1VS52W
Role
alias
Source
itcmdb_public
Preferred
No
Name
IRISQUINONE [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
IRISQUINONE [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
Irisquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irisquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Irisquinone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irisquinone A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GW0P1VS52W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GW0P1VS52W
Role
alias
Source
itcmdb_public
Preferred
No
Name
irisquinone a;irisquinone;Pallasone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione56495-82-06-Methoxy-2-delta(sup 10')-cis-heptadecenyl-1,4-benzoquinoneBRN 2005301GW0P1VS52WIRISQUINONE [WHO-DD]IrisquinoneIrisquinone AUNII-GW0P1VS52Wirisquinone a;irisquinone;Pallasone
Cross References
Trusted external identifiers retained for this final record.
Cas
56495-82-0
Herb
HBIN038644HBIN030327HBIN030328
Npass
NPC16119
Tcmid
11176
Tcmsp
MOL006164
Sym Map
SMIT07823
Tcm Id
356324776
Pub Chem
5318483
Tcmbank
TCMBANKIN060916
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-
Mol Wt
374.5650000000001
Cas Id
56495-82-0
Smiles
CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Mol Log P
6.632400000000008
Version
v1,v2
In Ch Ikey
YYCCUFKHCNSRIA-HJWRWDBZSA-N
Ob Score
43.87443.87427974
Suppress
0
Num Hdonors
0
Drug Likeness
0.173
Num Hacceptors
3
Isomeric Smiles
CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Molecule Weight
374.62
Canonical Smiles
CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Herb Alias Names
Irisquinone56495-82-0Irisquinone AUNII-GW0P1VS52W2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dioneGW0P1VS52WBRN 2005301IRISQUINONE [WHO-DD]6-Methoxy-2-delta(sup 10')-cis-heptadecenyl-1,4-benzoquinone
Molecular Weight
374.6 g/mol
Molecular Formula
C24H38O3
Molecular Formula
C24H38O3
Num Rotatable Bonds
16