Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28140
- Core Entity Id
- 34464
- Source Entity Count
- 1
- Preferred Name
- Obliquin
- Name En
- Pubchem Id
- 6708593
- Smiles Canonical
- CC(=C)C1COC2=C(O1)C=C3C=CC(=O)OC3=C2
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.2460
- Inchikey
- DUECABXXAMFFBH-CYBMUJFWSA-N
- Inchi
- InChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3/t13-/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]1COC2=C(O1)C=C3C=CC(=O)OC3=C2
- Cas Id
- Ob Score
- Mol Logp
- 2.5089
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obliquin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Obliquin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obliquin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
obliquin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-prop-1-en-2-yl-2,3-dihydropyrano(2,3-g)(1,4)benzodioxin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
16167-05-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
16167-05-8
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_006211
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio2_006211
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000178
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000178
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000348
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000348
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_000100
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_000100
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001382
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001382
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000595
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000595
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-prop-1-en-2-yl-2,3-dihydropyrano(2,3-g)(1,4)benzodioxin-7-one(2S)-2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one16167-05-8KBio2_006211SpecPlus_000178Spectrum2_000348Spectrum3_000100Spectrum4_001382Spectrum_000595
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037654
Npass
NPC309953
Tcmid
15877
Pub Chem
6708593
Tcmbank
TCMBANKIN038116
Etcm Ingredient
Obliquin
Itcmdb Generated
ITX-INGREDIENT-373B42024FEC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3/t13-/m1/s1
Mol Wt
244.246
Smiles
CC(=C)C1COC2=C(O1)C=C3C=CC(=O)OC3=C2
Mol Log P
2.508900000000001
In Ch Ikey
DUECABXXAMFFBH-CYBMUJFWSA-N
Mol2 Path
/TCM_database/2007_3d_all/15886.mol2
Reference
4985
Num Hdonors
0
Drug Likeness
0.571
Num Hacceptors
4
Isomeric Smiles
CC(=C)[C@H]1COC2=C(O1)C=C3C=CC(=O)OC3=C2
Canonical Smiles
CC(=C)C1COC2=C(O1)C=C3C=CC(=O)OC3=C2
Herb Alias Names
16167-05-8(2S)-2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one(2S)-2-prop-1-en-2-yl-2,3-dihydropyrano(2,3-g)(1,4)benzodioxin-7-oneKBio2_006211Spectrum_000595SpecPlus_000178Spectrum2_000348Spectrum3_000100Spectrum4_001382
Molecular Weight
244.070
Molecular Weight
244.24 g/mol
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.549
Quantitative Estimate Of Drug Likeness（Qed）
0.571