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: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2949
- Core Entity Id
- 6467
- Source Entity Count
- 1
- Preferred Name
- 3-(1,1-dimethylallyl)-xanthyletin
- Name En
- Pubchem Id
- 14133592
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)C
- Molecular Formula
- C19H20O3
- Molecular Weight
- 296.3660
- Inchikey
- DWYNSYAYGXNRPD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4408
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(1,1-Dimethylallyl)-xanthyletin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(1,1-dimethylallyl)-xanthyletin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(1,1-dimethylallyl)-xanthyletin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(1,1-dimethylallyl)-xanthyletin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-(1,1-dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(1,1-dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3596581
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3596581
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl allyl xanthyletin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl allyl xanthyletin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-(1,1-dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-oneCHEMBL3596581Dimethyl allyl xanthyletin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006905
Npass
NPC157212
Tcmid
6311
Pub Chem
14133592
Tcmbank
TCMBANKIN038440
Etcm Ingredient
3-(1,1-Dimethylallyl)-xanthyletin
Itcmdb Generated
ITX-INGREDIENT-722887DB7BE4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3
Mol Wt
296.366
Smiles
CC1(C=CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)C
Mol Log P
4.440800000000004
In Ch Ikey
DWYNSYAYGXNRPD-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06312.mol2
Reference
2495, 5253
Num Hdonors
0
Drug Likeness
0.607
Num Hacceptors
3
Isomeric Smiles
CC1(C=CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)C
Canonical Smiles
CC1(C=CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)C
Herb Alias Names
Dimethyl allyl xanthyletinCHEMBL35965817-(1,1-dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one
Molecular Weight
296.140
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.873
Quantitative Estimate Of Drug Likeness（Qed）
0.607