Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23861
- Core Entity Id
- 29706
- Source Entity Count
- 1
- Preferred Name
- Kopsinine
- Name En
- Pubchem Id
- 21123851
- Smiles Canonical
- COC(=O)C1CC23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4
- Molecular Formula
- C21H26N2O2
- Molecular Weight
- 338.4510
- Inchikey
- IYLRRIUNGGQRTN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3
- Isomeric Smiles
- COC(=O)C1CC23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4
- Cas Id
- Ob Score
- Mol Logp
- 2.9299
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kopsinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kopsinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kopsinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kopsinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
长花蕊木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG HUA RUI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longflower Kopsia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Isokopsinine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isokopsinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
559-51-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
559-51-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024284516
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024284516
Role
alias
Source
itcmdb_public
Preferred
No
Name
BBL036448
Role
alias
Source
HERB_v2
Preferred
No
Name
BBL036448
Role
alias
Source
itcmdb_public
Preferred
No
Name
IYLRRIUNGGQRTN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
IYLRRIUNGGQRTN-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl aspidofractinine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl aspidofractinine-3-carboxylate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL559002
Role
alias
Source
HERB_v2
Preferred
No
Name
STL559002
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-epikopsinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
28161-78-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253984
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,9R,16R,18S,21S)-2,12-diazahexacyclo(14.2.2.19,12.01,9.03,8.016,21)henicosa-3,5,7-triene-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长花蕊木CHANG HUA RUI MULongflower Kopsia*3-Isokopsinine559-51-3AKOS024284516BBL036448IYLRRIUNGGQRTN-UHFFFAOYSA-NMethyl aspidofractinine-3-carboxylateMethyl aspidofractinine-3-carboxylate #STL559002methyl 2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate16-epikopsinine28161-78-6CHEMBL253984methyl (1R,9R,16R,18S,21S)-2,12-diazahexacyclo(14.2.2.19,12.01,9.03,8.016,21)henicosa-3,5,7-triene-18-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032252HBIN001895
Npass
NPC282339NPC99632
Tcmid
122646940
Pub Chem
211238515733807069832
Tcmbank
TCMBANKIN039686TCMBANKIN039412
Etcm Ingredient
Kopsinine
Itcmdb Generated
ITX-INGREDIENT-CFF22C60FC05
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3
Mol Wt
338.4510000000001
Smiles
COC(=O)C1CC23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4
Mol Log P
2.929900000000001
In Ch Ikey
IYLRRIUNGGQRTN-UHFFFAOYSA-N
Tcm Name
长花蕊木
Tcm Name2
CHANG HUA RUI MU
Mol2 Path
/TCM_database/2007_3d_all/12268.mol2
Reference
1521, 3830
Num Hdonors
1
Tcm Name En
Longflower Kopsia*
Drug Likeness
0.8
Num Hacceptors
4
Isomeric Smiles
COC(=O)C1CC23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4
Canonical Smiles
COC(=O)C1CC23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4
Herb Alias Names
Methyl aspidofractinine-3-carboxylatemethyl 2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate559-51-33-IsokopsinineIYLRRIUNGGQRTN-UHFFFAOYSA-NBBL036448STL559002AKOS024284516Methyl aspidofractinine-3-carboxylate #
Molecular Weight
338.200
Molecular Weight
338.4 g/mol
Molecular Formula
C21H26N2O2
Molecular Formula
C21H26N2O2
Molecular Formula
C21H26N2O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.800