ITCMDBv1
IngredientID 23014

Isosophocarpine

C15H22N2O

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23014
Core Entity Id
28768
Source Entity Count
1
Preferred Name
Isosophocarpine
Name En
Pubchem Id
5746484
Smiles Canonical
C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4
Molecular Formula
C15H22N2O
Molecular Weight
246.3540
Inchikey
AAGFPTSOPGCENQ-COMQUAJESA-N
Inchi
InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13-,15+/m1/s1
Isomeric Smiles
C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@@H]2N(C1)CCC4
Cas Id
68398-59-4
Ob Score
61.5715
Mol Logp
1.6477
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.6490
Polar Surface Area
23.5500
Molecular Volume
224.6600
Alogp
1.2400

Names

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

Name
13,14-Dehydrosophoridine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isosophocarpine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-13,14-dehydrosophoridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-13,14-dehydrosophoridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-13,14-dehydrosophoridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-13,14-dehydrosophoridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13,14-Dehydrosophoridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isosophocarpine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isosophocarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isosophocarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isosophocarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-13,14-dehydrosophoridine
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,9R,17R)-7,13-Diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,9R,17R)-7,13-Diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
13,14-didehydrosophoridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,14-didehydrosophoridine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

13,14-Dehydrosophoridine(-)-13,14-dehydrosophoridine(1R,2R,9R,17R)-7,13-Diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one13,14-didehydrosophoridine

Cross References

Trusted external identifiers retained for this final record.

Cas
68398-59-4
Herb
HBIN000996HBIN000997HBIN031258
Tcmsp
MOL006568MOL006573
Sym Map
SMIT08171SMIT08175
Tcm Id
15760
Pub Chem
57464847605281
Tcmbank
TCMBANKIN002637TCMBANKIN028016TCMBANKIN046428
Etcm Ingredient
(-)-13,14-dehydrosophoridine13,14-dehydrosophoridine
Itcmdb Generated
ITX-INGREDIENT-D2FA663C49C4ITX-INGREDIENT-FA7BB5035614

Attributes

Merged source attributes and domain-specific metadata.

Log D
-0.321
Type
Other ingredients
Alog P
1.24
In Ch I
InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13-,15+/m1/s1InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12-,13-,15-/m1/s1
Mol Wt
246.3539999999999
Energy
52.3
37 Flag
37
C Count
15
Mol Log P
1.6477
N Count
2
O Count
1
P Count
0
S Count
0
Version
v1,v2
Alog P Mr
71.139
In Ch Ikey
AAGFPTSOPGCENQ-COMQUAJESA-NAAGFPTSOPGCENQ-RGCMKSIDSA-N
Is Chiral
0
Ob Score
61.5715377261.57153861.57265.34365.3431399765.34314
Suppress
0
Es Sum D O
12.092
Es Sum T N
0
Hba Count
1
Hbd Count
0
Num Atoms
19
Num Bonds
22
Num Rings
4
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/(-)-13,14-dehydrosophoridine.mol2
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.9
Es Sum Dss C
0.276
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.952
Num Pi Bonds
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.106
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.066
Es Sum Sss Nh
0
Es Sum Ssss C
0.521
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Ext Ppb
-4.19929
Drug Likeness
0.649
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
18
Strain Energy
36.34
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
245.165
Molecular Sasa
427.312
Num Metal Atoms
0
Num Rings9 Plus
0
Isomeric Smiles
C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@@H]2N(C1)CCC4C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@H]4[C@H]2N(C1)CCC4
Molecular Savol
370.911
Molecule Weight
246.39
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.32198
Canonical Smiles
C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4
Minimized Energy
15.96
Molecular Weight
246.170
Molecular Volume
224.66
Molecular Weight
0246.35
Num Macro Chains
0
Molecular Formula
C15H22N2O
Molecular Formula
C15H22N2O
Molecular Formula
C15H22N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.381
Admet Ext Hepatotoxic
-5.28836
Molecular Surface Area
278.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
23.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.078
Admet Ext Ppb Applicability#Md
14.134
Fda Maximum Daily Dose (Fdamdd)
0.2000.392
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0976
Admet Ext Ppb Applicability#Mdpvalue
5.6e-05
Molecular Fractional Polar Surface Area
0.084
Admet Ext Hepatotoxic Applicability#Md
10.2358
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000241
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.052574
Quantitative Estimate Of Drug Likeness（Qed）
0.649