ITCMDBv1
IngredientID 15304

Costaclavine

C16H20N2

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15304
Core Entity Id
20178
Source Entity Count
1
Preferred Name
Costaclavine
Name En
Pubchem Id
160462
Smiles Canonical
CC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
Molecular Formula
C16H20N2
Molecular Weight
240.3500
Inchikey
VLMZMRDOMOGGFA-RIEGTJTDSA-N
Inchi
InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13+,15-/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
Cas Id
Ob Score
46.2070
Mol Logp
3.1478
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.7490
Polar Surface Area
19.0300
Molecular Volume
209.2200
Alogp
3.3040

Names

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

Name
Costaclavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Costaclavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Costaclavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Costaclavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Costaclavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-COSTACLAVINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-COSTACLAVINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4R,7R)-4,6-DIMETHYL-6,11-DIAZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(16),9,12,14-TETRAENE
Role
alias
Source
TCMBank
Preferred
No
Name
(6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
436-41-9
Role
alias
Source
TCMBank
Preferred
No
Name
436-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
436-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-Dimethylergoline
Role
alias
Source
TCMBank
Preferred
No
Name
6,8-Dimethylergoline
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-Dimethylergoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4NNM
Role
alias
Source
TCMBank
Preferred
No
Name
Costaclavin
Role
alias
Source
TCMBank
Preferred
No
Name
Costaclavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Costaclavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90963054
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90963054
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epicostaclavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epicostaclavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Epicostaclavin
Role
alias
Source
TCMBank
Preferred
No
Name
Ergoline, 6,8-dimethyl-, (8beta,10beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
GLS7Y869AV
Role
alias
Source
HERB_v2
Preferred
No
Name
GLS7Y869AV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyroclavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyroclavin
Role
alias
Source
TCMBank
Preferred
No
Name
Pyroclavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
costaclavine
Role
alias
Source
TCMBank
Preferred
No
Name
麦角菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ergot
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-COSTACLAVINE(2S,4R,7R)-4,6-DIMETHYL-6,11-DIAZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(16),9,12,14-TETRAENE(6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline436-41-96,8-DimethylergolineAC1L4NNMCostaclavinDTXSID90963054EpicostaclavinErgoline, 6,8-dimethyl-, (8beta,10beta)-GLS7Y869AVPyroclavin麦角菌MAI JIAOErgot

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021596
Npass
NPC175190
Tcmid
4125
Tcmsp
MOL008145
Sym Map
SMIT09470SMIT14769
Pub Chem
160462
Tcmbank
TCMBANKIN014260TCMBANKIN052453
Etcm Ingredient
Costaclavine
Itcmdb Generated
ITX-INGREDIENT-BA896755A8D1ITX-INGREDIENT-841B99F0F789

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72548
Jx
1.88963
Jy
1.92526
Bic
0.79258
Cic
0.44444
Phi
2.13049
Sic
0.89341
Log D
2.354
Sc 0
18
Sc 1
21
Sc 2
32
Alog P
3.304
Chi 0
12.2757
Chi 1
8.73718
Chi 2
8.38688
In Ch I
InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13+,15-/m1/s1
Mol Wt
240.35
Pmi X
92.5092
Energy
58.62
Sc 3 C
8
Sc 3 P
47
Smiles
CC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
Zagreb
106
Chi 3 C
1.37707
Chi 3 P
7.45805
Chi V 0
11.11
Chi V 1
7.02891
Chi V 2
6.24212
Kappa 1
11.7959
Kappa 2
4.25
Kappa 3
1.73834
Mol Log P
3.147800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.233
Chi 3 Ch
0
Dipole X
0.36246
Dipole Y
0.10676
Dipole Z
0.0952
Iac Mean
1.23638
In Ch Ikey
VLMZMRDOMOGGFA-RIEGTJTDSA-N
Is Chiral
0
Ob Score
46.20746.2072369746.207237
Suppress
1
Tcm Name
麦角菌
Admet Bbb
0.576
Chi V 3 C
1.01457
Chi V 3 P
4.9348
Es Sum D O
0
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
0
Hbd Count
1
Iac Total
46.9827
Jurs Rasa
0.92361
Jurs Rncg
0.31503
Jurs Rncs
0.75793
Jurs Rpcg
0.54178
Jurs Rpcs
3.92569
Jurs Rpsa
0.07638
Jurs Sasa
403.756
Jurs Tasa
372.916
Jurs Tpsa
30.8393
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
65.2485
Shadow Xz
39.6668
Shadow Yz
31.7399
Shadow Nu
1.93889
Tcm Name2
MAI JIAO
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1672.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.38967
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
Kappa 1 Am
10.625
Kappa 2 Am
3.60932
Kappa 3 Am
1.42218
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.982
Es Sum Aa Nh
3.437
Es Sum Aaa C
2.836
Es Sum Aas C
3.098
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.685
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.577
Jurs Dpsa 1
-299.899
Jurs Dpsa 3
20.638
Jurs Fnsa 1
0.87138
Jurs Fnsa 2
-0.83564
Jurs Fnsa 3
-0.05012
Jurs Fpsa 1
0.12861
Jurs Fpsa 2
0.00627
Jurs Fpsa 3
0.001
Jurs Pnsa 1
351.828
Jurs Pnsa 2
-337.394
Jurs Pnsa 3
-20.2327
Jurs Ppsa 1
51.9281
Jurs Ppsa 3
0.40533
Jurs Wnsa 1
142.052
Jurs Wnsa 2
-136.225
Jurs Wnsa 3
-8.16907
Jurs Wpsa 1
20.9663
Jurs Wpsa 3
0.16365
Num Pi Bonds
0
Tcm Name En
Ergot
Admet Psa 2 D
18.407
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
3.806
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.243
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.304
Admet Ext Ppb
0.0044
Drug Likeness
0.749
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
19
Organic Count
18
Rad Of Gyration
2.3139
Shadow Xyfrac
0.75732
Shadow Xzfrac
0.71153
Shadow Yzfrac
0.71428
Strain Energy
21.83
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
240.163
Molecular Sasa
426.357
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3966
Shadow Ylength
8.28697
Shadow Zlength
5.36213
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
Molecular Savol
368.996
Molecule Weight
240.38
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
3.03094
Admet Solubility
-5.137
Canonical Smiles
CC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
Herb Alias Names
CostaclavinEpicostaclavin436-41-9GLS7Y869AVPyroclavin6,8-Dimethylergoline(+)-COSTACLAVINEDTXSID90963054(6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Minimized Energy
36.79
Molecular Weight
240.160
Molecular Volume
209.22
Molecular Weight
240.34 g/mol
Molecule Formula
C16H20N2
Num Macro Chains
0
Molecular Formula
C16H20N2
Molecular Formula
C16H20N2
Molecular Formula
C16H20N2
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9470.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.0972
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.543
Admet Ext Hepatotoxic
-8.78696
Admet Unknown Alog P98
0
Molecular Surface Area
247.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
19.03
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.077
Admet Ext Ppb Applicability#Md
10.6087
Fda Maximum Daily Dose (Fdamdd)
0.946
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2582
Admet Ext Ppb Applicability#Mdpvalue
0.685802
Molecular Fractional Polar Surface Area
0.076
Admet Ext Hepatotoxic Applicability#Md
9.52163
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.223476
Quantitative Estimate Of Drug Likeness（Qed）
0.749