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: 1Target: 5Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8972
- Core Entity Id
- 13139
- Source Entity Count
- 1
- Preferred Name
- (-)-8-oxotetrahydrothalifendine
- Name En
- Pubchem Id
- 470416
- Smiles Canonical
- COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O
- Molecular Formula
- C19H17NO5
- Molecular Weight
- 339.3470
- Inchikey
- XSILRSUKELEZIF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H17NO5/c1-23-18-14(21)3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18/h2-3,7-8,13,21H,4-6,9H2,1H3
- Isomeric Smiles
- COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4252
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(—)-8-Oxotetrahydrothalifendine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-8-oxotetrahydrothalifendine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-8-oxotetrahydrothalifendine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-8-oxotetrahydrothalifendine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(—)-8-Oxotetrahydrothalifendine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(—)-8-oxotetrahydrothalifendine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-OTHT cpd
Role
alias
Source
HERB_v2
Preferred
No
Name
8-OTHT cpd
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Oxotetrahydrothalifendine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Oxotetrahydrothalifendine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463527
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463527
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(—)-8-Oxotetrahydrothalifendine17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one8-OTHT cpd8-OxotetrahydrothalifendineCHEMBL463527
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013874
Npass
NPC24228
Tcmid
38245
Sym Map
SMIT20044
Pub Chem
470416
Tcmbank
TCMBANKIN030390
Etcm Ingredient
(-)-8-oxotetrahydrothalifendine
Itcmdb Generated
ITX-INGREDIENT-DA92ED806ACEITX-INGREDIENT-F843D0B88794
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H17NO5/c1-23-18-14(21)3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18/h2-3,7-8,13,21H,4-6,9H2,1H3
Mol Wt
339.3470000000001
Smiles
COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O
Mol Log P
2.425200000000001
Version
v2
In Ch Ikey
XSILRSUKELEZIF-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.864
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O
Canonical Smiles
COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O
Herb Alias Names
8-Oxotetrahydrothalifendine8-OTHT cpd17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-2,4(8),9,15(20),16,18-hexaen-14-oneCHEMBL463527
Molecular Weight
339.110
Molecular Formula
C19H17NO5
Molecular Formula
C19H17NO5
Molecular Formula
C19H17NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.864