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
- 17996
- Core Entity Id
- 23179
- Source Entity Count
- 1
- Preferred Name
- Elliptinol
- Name En
- Pubchem Id
- 44257418
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3O)C=CC5=C4C=CO5)OC
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3580
- Inchikey
- ZVEDKPGZOXEGTK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-19,21H,9H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3O)C=CC5=C4C=CO5)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4206
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Elliptinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Elliptinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Elliptinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
elliptinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
123154-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
123154-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
16,17-dimethoxy-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:190820
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:190820
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12060057
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12060057
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
123154-79-016,17-dimethoxy-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-ol16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-olCHEBI:190820LMPK12060057
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025014
Npass
NPC113889
Tcmid
6760
Pub Chem
44257418
Tcmbank
TCMBANKIN049619
Etcm Ingredient
Elliptinol
Itcmdb Generated
ITX-INGREDIENT-7F039F1631CA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-19,21H,9H2,1-2H3
Mol Wt
354.3580000000001
Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3O)C=CC5=C4C=CO5)OC
Mol Log P
3.420600000000002
In Ch Ikey
ZVEDKPGZOXEGTK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06761.mol2
Reference
3031
Num Hdonors
1
Drug Likeness
0.76
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3O)C=CC5=C4C=CO5)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3O)C=CC5=C4C=CO5)OC
Herb Alias Names
16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-ol16,17-dimethoxy-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-olCHEBI:190820LMPK12060057123154-79-0
Molecular Weight
354.110
Molecular Weight
354.4 g/mol
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.799
Quantitative Estimate Of Drug Likeness（Qed）
0.760