Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13329
- Core Entity Id
- 17983
- Source Entity Count
- 1
- Preferred Name
- Cadalenequinone
- Name En
- Pubchem Id
- 135829
- Smiles Canonical
- CC1=C2C(=O)C=C(C(=O)C2=C(C=C1)C(C)C)C
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.2910
- Inchikey
- ZPQRKKKZKXGBCB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h5-8H,1-4H3
- Isomeric Smiles
- CC1=C2C(=O)C=C(C(=O)C2=C(C=C1)C(C)C)C
- Cas Id
- Ob Score
- 28.8337
- Mol Logp
- 3.4437
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cadalenequinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cadalenequinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cadalenequinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cadalenequinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cadalenequinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cadalenequinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-Naphthalenedione, 2,5-dimethyl-8-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Naphthalenedione, 2,5-dimethyl-8-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Dimethyl-4-isopropyl-5,8-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Dimethyl-4-isopropyl-5,8-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dimethyl-8-propan-2-ylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dimethyl-8-propan-2-ylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
87018-26-6
Role
alias
Source
HERB_v2
Preferred
No
Name
87018-26-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID30158568
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30158568
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30236077
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30236077
Role
alias
Source
HERB_v2
Preferred
No
Name
Stahlianthusone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stahlianthusone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dimethyl-8-isopropyl-1,4-naphthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,4-Naphthalenedione, 2,5-dimethyl-8-(1-methylethyl)-1,6-Dimethyl-4-isopropyl-5,8-naphthoquinone2,5-dimethyl-8-propan-2-ylnaphthalene-1,4-dione87018-26-6DTXCID30158568DTXSID30236077Stahlianthusone2,5-dimethyl-8-isopropyl-1,4-naphthoquinone
Cross References
Trusted external identifiers retained for this final record.
Cas
87018-26-6
Herb
HBIN019238HBIN004654
Tcmsp
MOL004341
Sym Map
SMIT06278
Tcm Id
8852
Pub Chem
135829
Tcmbank
TCMBANKIN020784TCMBANKIN013065
Etcm Ingredient
Cadalenequinone
Itcmdb Generated
ITX-INGREDIENT-105CBDB2DB2B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h5-8H,1-4H3
Mol Wt
228.291
Smiles
CC1=C2C(=O)C=C(C(=O)C2=C(C=C1)C(C)C)C
Mol Log P
3.443720000000003
Version
v1,v2
In Ch Ikey
ZPQRKKKZKXGBCB-UHFFFAOYSA-N
Ob Score
28.83367528.8336750728.834
Suppress
0
Num Hdonors
0
Drug Likeness
0.737
Num Hacceptors
2
Isomeric Smiles
CC1=C2C(=O)C=C(C(=O)C2=C(C=C1)C(C)C)C
Molecule Weight
226.29
Canonical Smiles
CC1=C2C(=O)C=C(C(=O)C2=C(C=C1)C(C)C)C
Herb Alias Names
Stahlianthusone1,6-Dimethyl-4-isopropyl-5,8-naphthoquinone87018-26-6DTXSID302360772,5-dimethyl-8-propan-2-ylnaphthalene-1,4-dione1,4-Naphthalenedione, 2,5-dimethyl-8-(1-methylethyl)-DTXCID30158568
Molecular Weight
228.120
Molecular Weight
228.29 g/mol
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.737