Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4354
- Core Entity Id
- 8027
- Source Entity Count
- 1
- Preferred Name
- 3-epischelhammericine
- Name En
- Pubchem Id
- 296196
- Smiles Canonical
- COC1CC=C2CCN3C2(C1)C4=CC5=C(C=C4CCC3)OCO5
- Molecular Formula
- C19H23NO3
- Molecular Weight
- 313.3970
- Inchikey
- INWABDLQHCTFEM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H23NO3/c1-21-14-5-4-13-8-10-20-9-2-3-15-16(19(13,20)11-14)6-7-17-18(15)23-12-22-17/h4,6-7,14H,2-3,5,8-12H2,1H3
- Isomeric Smiles
- COC1CC=C2CCN3C2(C1)C4=C(CCC3)C5=C(C=C4)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 2.9977
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Epischelhammericine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Epischelhammericine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-epischelhammericine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epischelhammericine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海南粗榧
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN CU FEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan Plumyew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20-methoxy-6,8-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.05,9]henicosa-2(10),3,5(9),17-tetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-methoxy-6,8-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.05,9]henicosa-2(10),3,5(9),17-tetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229008
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229008
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海南粗榧HAI NAN CU FEIHainan Plumyew20-methoxy-6,8-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.05,9]henicosa-2(10),3,5(9),17-tetraeneCHEBI:229008
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008501
Npass
NPC25508
Tcmid
7013
Pub Chem
2961965317117
Tcmbank
TCMBANKIN044103
Etcm Ingredient
3-Epischelhammericine
Itcmdb Generated
ITX-INGREDIENT-AE446119D9F3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H23NO3/c1-21-14-5-4-13-8-10-20-9-2-3-15-16(19(13,20)11-14)6-7-17-18(15)23-12-22-17/h4,6-7,14H,2-3,5,8-12H2,1H3
Mol Wt
313.397
Mol Log P
2.997700000000002
In Ch Ikey
INWABDLQHCTFEM-UHFFFAOYSA-N
Tcm Name
海南粗榧
Tcm Name2
HAI NAN CU FEI
Mol2 Path
/TCM_database/2007_3d_all/07014.mol2
Reference
2, 27, 660.
Num Hdonors
0
Tcm Name En
Hainan Plumyew
Drug Likeness
0.746
Num Hacceptors
4
Isomeric Smiles
COC1CC=C2CCN3C2(C1)C4=C(CCC3)C5=C(C=C4)OCO5
Canonical Smiles
COC1CC=C2CCN3C2(C1)C4=C(CCC3)C5=C(C=C4)OCO5
Herb Alias Names
CHEBI:22900820-methoxy-6,8-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.05,9]henicosa-2(10),3,5(9),17-tetraene
Molecular Weight
313.170
Molecular Weight
313.4 g/mol
Molecular Formula
C19H23NO3
Molecular Formula
C19H23NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.746