ITCMDBv1
IngredientID 23854

Kopsanone

C20H22N2O

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23854
Core Entity Id
29699
Source Entity Count
1
Preferred Name
Kopsanone
Name En
Pubchem Id
101289843
Smiles Canonical
C1CC23CCC45C(C2)C(=O)C6C4(C3N(C1)C6)C7=CC=CC=C7N5
Molecular Formula
C20H22N2O
Molecular Weight
306.4090
Inchikey
RFDVSXYPLPEIGZ-ZLARMEDBSA-N
Inchi
InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14+,17-,18+,19+,20-/m0/s1
Isomeric Smiles
C1C[C@@]23CC[C@@]45[C@@H](C2)C(=O)[C@@H]6[C@]4([C@H]3N(C1)C6)C7=CC=CC=C7N5
Cas Id
Ob Score
Mol Logp
2.5657
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.7990
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Kopsanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kopsanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kopsanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Kopsanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Kopsanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,5R,5aR,10bR,11R,13aS)-2,3,4,5,11,12-Hexahydro-6H,13ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,5R,5aR,10bR,11R,13aS)-2,3,4,5,11,12-Hexahydro-6H,13ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
22-Oxokopsan
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-Oxokopsan
Role
alias
Source
HERB_v2
Preferred
No
Name
3GFZ578CMF
Role
alias
Source
itcmdb_public
Preferred
No
Name
3GFZ578CMF
Role
alias
Source
HERB_v2
Preferred
No
Name
6662-83-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6662-83-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6H,13Ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one, 2,3,4,5,11,12-hexahydro-, (3aR,5R,5aR,10bR,11R,13aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H,13Ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one, 2,3,4,5,11,12-hexahydro-, (3aR,5R,5aR,10bR,11R,13aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kopsan-22-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kopsan-22-one
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-340072
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-340072
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3GFZ578CMF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3GFZ578CMF
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Kopsanone(3aR,5R,5aR,10bR,11R,13aS)-2,3,4,5,11,12-Hexahydro-6H,13ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one22-Oxokopsan3GFZ578CMF6662-83-56H,13Ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one, 2,3,4,5,11,12-hexahydro-, (3aR,5R,5aR,10bR,11R,13aS)-Kopsan-22-oneNSC-340072UNII-3GFZ578CMF

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032245
Npass
NPC108736
Tcmid
12257
Pub Chem
101289843433961
Tcmbank
TCMBANKIN039915

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14+,17-,18+,19+,20-/m0/s1
Mol Wt
306.409
Smiles
C1CC23CCC45C(C2)C(=O)C6C4(C3N(C1)C6)C7=CC=CC=C7N5
Mol Log P
2.565700000000001
In Ch Ikey
RFDVSXYPLPEIGZ-ZLARMEDBSA-N
Mol2 Path
/TCM_database/2007_3d_all/12261.mol2
Reference
3830
Num Hdonors
1
Drug Likeness
0.799
Num Hacceptors
3
Isomeric Smiles
C1C[C@@]23CC[C@@]45[C@@H](C2)C(=O)[C@@H]6[C@]4([C@H]3N(C1)C6)C7=CC=CC=C7N5
Canonical Smiles
C1CC23CCC45C(C2)C(=O)C6C4(C3N(C1)C6)C7=CC=CC=C7N5
Herb Alias Names
22-Oxokopsan(-)-KopsanoneKopsan-22-one3GFZ578CMFUNII-3GFZ578CMFNSC-3400726662-83-5(3aR,5R,5aR,10bR,11R,13aS)-2,3,4,5,11,12-Hexahydro-6H,13ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one6H,13Ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazol-14-one, 2,3,4,5,11,12-hexahydro-, (3aR,5R,5aR,10bR,11R,13aS)-
Molecular Weight
306.4 g/mol
Molecular Formula
C20H22N2O
Molecular Formula
C20H22N2O
Num Rotatable Bonds
0