Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34970
- Core Entity Id
- 42057
- Source Entity Count
- 1
- Preferred Name
- Tetrahydrocyperaguinone
- Name En
- Pubchem Id
- 5321848
- Smiles Canonical
- CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2620
- Inchikey
- VUVRVUQZOVPLPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h7,9H,1,4-5H2,2-3H3
- Isomeric Smiles
- CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.6777
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetrahydrocyperaguinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetrahydrocyperaguinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahydrocyperaguinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tetrahydrocyperaguinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tetrahydrocyperaguinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methyl-2-prop-1-en-2-yl-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-4,8-dione
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0W1
Role
alias
Source
TCMBank
Preferred
No
Name
Tetrahydrocyperaquinone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-methyl-2-prop-1-en-2-yl-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-4,8-dioneAC1NT0W1Tetrahydrocyperaquinone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046068
Npass
NPC134386
Tcmid
21047
Sym Map
SMIT17896
Pub Chem
5321848
Tcmbank
TCMBANKIN024842
Etcm Ingredient
Tetrahydrocyperaguinone
Itcmdb Generated
ITX-INGREDIENT-4A8516AA0BE0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H14O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h7,9H,1,4-5H2,2-3H3
Mol Wt
246.2619999999999
Smiles
CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C
Mol Log P
1.6777
Version
v1,v2
In Ch Ikey
VUVRVUQZOVPLPS-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.521
Num Hacceptors
4
Isomeric Smiles
CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C
Canonical Smiles
CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C
Molecular Weight
246.090
Molecular Weight
246.26 g/mol
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.500
Quantitative Estimate Of Drug Likeness（Qed）
0.636