Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16853
- Core Entity Id
- 21902
- Source Entity Count
- 1
- Preferred Name
- Detetrahydroconidendrin
- Name En
- Detetrahydroconidendrin
- Pubchem Id
- 10617963
- Smiles Canonical
- COC1=CC2=CC3=C(COC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
- Molecular Formula
- C20H16O6
- Molecular Weight
- 352.3420
- Inchikey
- JJVJBPKUTANWEW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-8,21-22H,9H2,1-2H3
- Isomeric Smiles
- COC1=CC2=CC3=C(COC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.6056
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Detetrahydroconidendrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Detetrahydroconidendrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Detetrahydroconidendrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
detetrahydroconidendrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19463-47-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
19463-47-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo(f)(2)benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo[f][2]benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486411
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486411
Role
alias
Source
itcmdb_public
Preferred
No
Name
detetxahydrocon-idendrin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19463-47-97-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo(f)(2)benzofuran-3-one7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo[f][2]benzofuran-3-oneCHEMBL486411detetxahydrocon-idendrin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023502HBIN023505
Npass
NPC261322
Tcmid
355065278
Pub Chem
10617963
Tcmbank
TCMBANKIN038506TCMBANKIN061896
Etcm Ingredient
Detetrahydroconidendrin
Itcmdb Generated
ITX-INGREDIENT-912070D86BAF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-8,21-22H,9H2,1-2H3
Mol Wt
352.3420000000001
Smiles
COC1=CC2=CC3=C(COC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
Mol Log P
3.605600000000003
In Ch Ikey
JJVJBPKUTANWEW-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05279.mol2
Reference
3052, 4791
Num Hdonors
2
Drug Likeness
0.701
Num Hacceptors
6
Isomeric Smiles
COC1=CC2=CC3=C(COC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
Canonical Smiles
COC1=CC2=CC3=C(COC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC
Herb Alias Names
7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo(f)(2)benzofuran-3-one7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo[f][2]benzofuran-3-oneCHEMBL48641119463-47-9
Molecular Weight
352.090
Molecular Weight
352.3 g/mol
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.506