Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37925
- Core Entity Id
- 60371
- Source Entity Count
- 1
- Preferred Name
- 1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthone
- Name En
- Pubchem Id
- 10042990
- Smiles Canonical
- CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C
- Molecular Formula
- C19H18O6
- Molecular Weight
- 342.3470
- Inchikey
- SABIIYLLDNDAHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O6/c1-9(2)4-5-10-8-11-16(22)14-13(7-6-12(20)17(14)23)25-18(11)19(24-3)15(10)21/h4,6-8,20-21,23H,5H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5803
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,6-Trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,6-Trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大叶藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowjuice Garcinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶藤黄DA YE TENG HUANGYellowjuice Garcinia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000683
Tcmid
21767
Pub Chem
10042990
Tcmbank
TCMBANKIN049676
Etcm Ingredient
1,2,6-Trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthone
Itcmdb Generated
ITX-INGREDIENT-864A4E208C30
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O6/c1-9(2)4-5-10-8-11-16(22)14-13(7-6-12(20)17(14)23)25-18(11)19(24-3)15(10)21/h4,6-8,20-21,23H,5H2,1-3H3
Mol Wt
342.347
Mol Log P
3.580300000000003
In Ch Ikey
SABIIYLLDNDAHN-UHFFFAOYSA-N
Tcm Name
大叶藤黄
Tcm Name2
DA YE TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/21783.mol2
Reference
3473
Num Hdonors
3
Tcm Name En
Yellowjuice Garcinia
Drug Likeness
0.382
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C
Canonical Smiles
CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C
Molecular Weight
342.110
Molecular Weight
342.3 g/mol
Molecular Formula
C19H18O6
Molecular Formula
C19H18O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.473
Quantitative Estimate Of Drug Likeness（Qed）
0.382