ITCMDBv1
IngredientID 13782

Carolinianine

C16H24N2O2

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13782
Core Entity Id
18489
Source Entity Count
1
Preferred Name
Carolinianine
Name En
Pubchem Id
442470
Smiles Canonical
CC1=CC2C(CCC3N2C(C1)CC4N3C(=O)CCC4)O
Molecular Formula
C16H24N2O2
Molecular Weight
276.3800
Inchikey
YRHGJVCKHYJQQO-JARUQAPTSA-N
Inchi
InChI=1S/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3/t11-,12+,13+,14+,15-/m0/s1
Isomeric Smiles
CC1=C[C@@H]2[C@@H](CC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4)O
Cas Id
Ob Score
Mol Logp
1.6412
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6840
Polar Surface Area
43.7800
Molecular Volume
235.9800
Alogp
1.3420

Names

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

Name
Carolinianine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Carolinianine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carolinianine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
carolinianine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,7S,9R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadec-11-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,7S,9R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadec-11-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
36101-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
36101-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C09856
Role
alias
Source
HERB_v2
Preferred
No
Name
C09856
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3430
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3430
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331836
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331836
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106075
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106075
Role
alias
Source
itcmdb_public
Preferred
No
Name
似卡罗来纳石松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SI KA LUO LAI NA SHI SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Carolina-like Clubmoss*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,7S,9R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadec-11-en-3-one36101-39-0C09856CHEBI:3430DTXSID50331836Q27106075似卡罗来纳石松SI KA LUO LAI NA SHI SONGCarolina-like Clubmoss*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019760
Tcmid
3207
Pub Chem
442470
Tcmbank
TCMBANKIN032822TCMBANKIN053442
Etcm Ingredient
Carolinianine
Itcmdb Generated
ITX-INGREDIENT-E8AAB548F022ITX-INGREDIENT-4F4589F19760

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88418
Jx
1.66523
Jy
1.73052
Bic
0.83641
Cic
0.43774
Phi
2.93195
Sic
0.89871
Log D
-0.218
Sc 0
20
Sc 1
23
Sc 2
35
Alog P
1.342
Chi 0
13.853
Chi 1
9.64786
Chi 2
9.27766
In Ch I
InChI=1S/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3/t11-,12+,13+,14+,15-/m0/s1
Mol Wt
276.38
Pmi X
126.44
Energy
15.24
Sc 3 C
9
Sc 3 P
51
Smiles
CC1=CC2C(CCC3N2C(C1)CC4N3C(=O)CCC4)O
Zagreb
116
Chi 3 C
1.5878
Chi 3 P
8.13466
Chi V 0
12.1637
Chi V 1
8.08886
Chi V 2
7.01685
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
2.11764
Mol Log P
1.6412
Sc 3 Ch
0
Alog P Mr
77.418
Chi 3 Ch
0
Dipole X
0.08069
Dipole Y
4.16882
Dipole Z
1.55968
Iac Mean
1.41308
In Ch Ikey
YRHGJVCKHYJQQO-JARUQAPTSA-N
Is Chiral
0
Tcm Name
似卡罗来纳石松
Admet Bbb
-0.448
Chi V 3 C
0.96059
Chi V 3 P
5.7124
Es Sum D O
12.37
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
1
Hbd Count
1
Iac Total
62.1759
Jurs Rasa
0.79896
Jurs Rncg
0.25083
Jurs Rncs
9.51392
Jurs Rpcg
0.43577
Jurs Rpcs
3.57849
Jurs Rpsa
0.20103
Jurs Sasa
427.146
Jurs Tasa
341.277
Jurs Tpsa
85.8698
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
70.9329
Shadow Xz
42.1247
Shadow Yz
33.0549
Shadow Nu
2.25731
Tcm Name2
SI KA LUO LAI NA SHI SONG
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1203.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.45176
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
10.349
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8395
Kappa 2 Am
4.56709
Kappa 3 Am
1.88344
Num Hdonors
1
Num Chains
3
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
2.238
Es Sum Dss C
1.748
Es Sum S Ch3
2.186
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.633
Jurs Dpsa 1
-246.485
Jurs Dpsa 3
39.9666
Jurs Fnsa 1
0.78852
Jurs Fnsa 2
-1.2296
Jurs Fnsa 3
-0.08151
Jurs Fpsa 1
0.21147
Jurs Fpsa 2
0.10469
Jurs Fpsa 3
0.01206
Jurs Pnsa 1
336.816
Jurs Pnsa 2
-525.219
Jurs Pnsa 3
-34.8143
Jurs Ppsa 1
90.3308
Jurs Ppsa 3
5.15231
Jurs Wnsa 1
143.87
Jurs Wnsa 2
-224.345
Jurs Wnsa 3
-14.8708
Jurs Wpsa 1
38.5845
Jurs Wpsa 3
2.20079
Num Pi Bonds
0
Tcm Name En
Carolina-like Clubmoss*
Admet Psa 2 D
44.821
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.896
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.077
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.342
Admet Ext Ppb
-7.03309
Drug Likeness
0.684
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
1
Es Count Dss C
2
Es Count S Ch3
1
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
3
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.58512
Shadow Xyfrac
0.69108
Shadow Xzfrac
0.66728
Shadow Yzfrac
0.72695
Strain Energy
2.87
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
276.184
Molecular Sasa
455.189
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9374
Shadow Ylength
8.59819
Shadow Zlength
5.28831
Admet Bbb Level
2
Isomeric Smiles
CC1=C[C@@H]2[C@@H](CC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4)O
Molecular Savol
391.054
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.30981
Admet Solubility
-2.813
Canonical Smiles
CC1=CC2C(CCC3N2C(C1)CC4N3C(=O)CCC4)O
Herb Alias Names
36101-39-0(1S,7S,9R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadec-11-en-3-oneC09856CHEBI:3430DTXSID50331836Q27106075
Minimized Energy
12.37
Molecular Weight
276.180
Molecular Volume
235.98
Molecular Weight
276.37 g/mol
Num Macro Chains
0
Molecular Formula
C16H24N2O2
Molecular Formula
C16H24N2O2
Molecular Formula
C16H24N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
69.2423
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.577
Admet Ext Hepatotoxic
-7.04096
Admet Unknown Alog P98
0
Molecular Surface Area
272.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
43.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.152
Admet Ext Ppb Applicability#Md
14.1912
Fda Maximum Daily Dose (Fdamdd)
0.956
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.9916
Admet Ext Ppb Applicability#Mdpvalue
0.000043
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
12.1466
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000088
Quantitative Estimate Of Drug Likeness（Qed）
0.684