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
- 18472
- Core Entity Id
- 23710
- Source Entity Count
- 1
- Preferred Name
- Erosone
- Name En
- Pubchem Id
- 5317190
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC
- Molecular Formula
- C20H16O6
- Molecular Weight
- 352.3420
- Inchikey
- QDVCTVPRLKNDMC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O6/c1-22-16-6-11-14(8-17(16)23-2)25-9-18-19(11)20(21)12-5-10-3-4-24-13(10)7-15(12)26-18/h3-8,18-19H,9H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5699
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erosone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erosone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erosone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
erosone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6a,13a-dihydro-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6h)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6a,13a-dihydro-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6h)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoelliptone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoelliptone
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12060010
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12060010
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one6a,13a-dihydro-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6h)-oneIsoelliptoneLMPK12060010
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025619
Npass
NPC213553
Tcmid
7289
Pub Chem
5317190
Tcmbank
TCMBANKIN020959
Etcm Ingredient
Erosone
Itcmdb Generated
ITX-INGREDIENT-CFFE85D3508C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H16O6/c1-22-16-6-11-14(8-17(16)23-2)25-9-18-19(11)20(21)12-5-10-3-4-24-13(10)7-15(12)26-18/h3-8,18-19H,9H2,1-2H3
Mol Wt
352.342
Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC
Mol Log P
3.569900000000002
In Ch Ikey
QDVCTVPRLKNDMC-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.702
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC
Herb Alias Names
Isoelliptone16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-oneLMPK120600106a,13a-dihydro-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6h)-one
Molecular Weight
352.090
Molecular Weight
352.3 g/mol
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.819
Quantitative Estimate Of Drug Likeness（Qed）
0.702