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Herb: 2Ingredient: 1Target: 9Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16390
- Core Entity Id
- 21389
- Source Entity Count
- 1
- Preferred Name
- Decussine
- Name En
- Pubchem Id
- 156336
- Smiles Canonical
- CC1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14
- Molecular Formula
- C20H19N3
- Molecular Weight
- 301.3930
- Inchikey
- CSRPMFCRBOSISJ-CYBMUJFWSA-N
- Inchi
- InChI=1S/C20H19N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-22(19)2)15-5-3-4-6-18(15)23(13)20/h3-7,9,11-13H,8,10H2,1-2H3/t13-/m1/s1
- Isomeric Smiles
- C[C@@H]1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14
- Cas Id
- 75375-52-9
- Ob Score
- 39.8300
- Mol Logp
- 3.9450
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6270
- Polar Surface Area
- 21.0600
- Molecular Volume
- 246.9500
- Alogp
- 3.4330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decussine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decussine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Decussine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Decussine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Decussine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(20R)-11,20-DIMETHYL-1,11,17-TRIAZAPENTACYCLO[10.8.1.0(2),?.0?,(2)(1).0(1)?,(1)?]HENICOSA-2(7),3,5,8(21),12,14(19),15,17-OCTAENE
Role
alias
Source
TCMBank
Preferred
No
Name
(20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1,8-Dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-1,8-Dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-1,8-dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7b,10-Triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, 1,2,3,8-tetrahydro-1,8-dimethyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7b,10-Triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, 1,2,3,8-tetrahydro-1,8-dimethyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7b,10-Triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, 1,2,3,8-tetrahydro-1,8-dimethyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
17,13-Dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3-l,m)-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
17,13-Dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3-l,m)-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
17,13-Dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3-l,m)-beta-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
17,13-dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3,-1,m)-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
17,13-dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3,-1,m)-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
75375-52-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
75375-52-9
Role
alias
Source
HERB_v2
Preferred
No
Name
75375-52-9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4FZX
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q29PP
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 5603747
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5603747
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 5603747
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454319
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70226336
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70226336
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70226336
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-154686
Role
alias
Source
TCMBank
Preferred
No
Name
decussine
Role
alias
Source
TCMBank
Preferred
No
Name
对生马钱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUI SHENG MA QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opposite Poisonnut*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(20R)-11,20-DIMETHYL-1,11,17-TRIAZAPENTACYCLO[10.8.1.0(2),?.0?,(2)(1).0(1)?,(1)?]HENICOSA-2(7),3,5,8(21),12,14(19),15,17-OCTAENE(20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene(R)-1,8-Dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene(R)-1,8-dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene1,7b,10-Triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, 1,2,3,8-tetrahydro-1,8-dimethyl-, (R)-17,13-Dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3-l,m)-beta-carboline17,13-dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3,-1,m)-beta-carboline75375-52-9AC1L4FZXAC1Q29PPBRN 5603747CHEMBL454319DTXSID70226336LS-154686对生马钱DUI SHENG MA QIANOpposite Poisonnut*
Cross References
Trusted external identifiers retained for this final record.
Cas
75375-52-9
Herb
HBIN022941
Npass
NPC40070
Tcmid
4863
Tcmsp
MOL013081
Sym Map
SMIT13779SMIT14936
Tcm Id
1990419905223405119
Pub Chem
156336
Tcmbank
TCMBANKIN035178TCMBANKIN055639
Etcm Ingredient
Decussine
Itcmdb Generated
ITX-INGREDIENT-57657CB25551ITX-INGREDIENT-FC921690DE70
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74095
Jx
1.92307
Jy
1.9729
Bic
0.72359
Cic
0.7826
Phi
2.5198
Sic
0.82699
Log D
3.416
Sc 0
23
Sc 1
27
Sc 2
41
Alog P
3.433
Chi 0
15.5517
Chi 1
11.254
Chi 2
10.4524
In Ch I
InChI=1S/C20H19N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-22(19)2)15-5-3-4-6-18(15)23(13)20/h3-7,9,11-13H,8,10H2,1-2H3/t13-/m1/s1
Mol Wt
301.393
Pmi X
186.665
Cas Id
75375-52-9
Energy
86.51
Sc 3 C
10
Sc 3 P
63
Smiles
CC1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14
Zagreb
136
Chi 3 C
1.49745
Chi 3 P
9.8639
Chi V 0
13.452
Chi V 1
8.24382
Chi V 2
6.59601
Kappa 1
15.2702
Kappa 2
5.77156
Kappa 3
2.21718
Mol Log P
3.945000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.117
Chi 3 Ch
0
Dipole X
-0.78274
Dipole Y
0.46107
Dipole Z
-0.14107
Iac Mean
1.29936
In Ch Ikey
CSRPMFCRBOSISJ-CYBMUJFWSA-N
Is Chiral
0
Ob Score
39.829971939.82997239.83
Suppress
1
Tcm Name
对生马钱
Admet Bbb
0.591
Chi V 3 C
0.86398
Chi V 3 P
5.38326
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
1
Hbd Count
0
Iac Total
54.5733
Jurs Rasa
0.93991
Jurs Rncg
0.23601
Jurs Rncs
0.30973
Jurs Rpcg
0.20151
Jurs Rpcs
1.26545
Jurs Rpsa
0.06008
Jurs Sasa
458.683
Jurs Tasa
431.124
Jurs Tpsa
27.5585
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
85.67
Shadow Xz
41.722
Shadow Yz
32.572
Shadow Nu
2.95834
Tcm Name2
DUI SHENG MA QIAN
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2034.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
0.91933
Es Sum Aa N
9.934
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
12.9412
Kappa 2 Am
4.47836
Kappa 3 Am
1.62075
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
14.466
Es Sum Aa Nh
0
Es Sum Aaa C
2.378
Es Sum Aas C
4.94
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.278
Es Sum Dss C
1.221
Es Sum S Ch3
4.341
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.326
Jurs Dpsa 1
-216.19
Jurs Dpsa 3
21.4782
Jurs Fnsa 1
0.73566
Jurs Fnsa 2
-0.86128
Jurs Fnsa 3
-0.04004
Jurs Fpsa 1
0.26433
Jurs Fpsa 2
0.05854
Jurs Fpsa 3
0.00678
Jurs Pnsa 1
337.437
Jurs Pnsa 2
-395.054
Jurs Pnsa 3
-18.3645
Jurs Ppsa 1
121.246
Jurs Ppsa 3
3.11374
Jurs Wnsa 1
154.776
Jurs Wnsa 2
-181.204
Jurs Wnsa 3
-8.42346
Jurs Wpsa 1
55.6135
Jurs Wpsa 3
1.42822
Num Pi Bonds
0
Tcm Name En
Opposite Poisonnut*
Admet Psa 2 D
19.961
Es Count Aa N
2
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
2.077
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.034
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.433
Admet Ext Ppb
-1.00076
Drug Likeness
0.627
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
3
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
25
Organic Count
23
Rad Of Gyration
3.0652
Shadow Xyfrac
0.6497
Shadow Xzfrac
0.74055
Shadow Yzfrac
0.73076
Strain Energy
38.77
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
301.158
Molecular Sasa
503.862
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.91
Shadow Ylength
10.2138
Shadow Zlength
4.36393
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14
Molecular Savol
444.083
Molecule Weight
301.42
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.25882
Admet Solubility
-5.828
Canonical Smiles
CC1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14
Herb Alias Names
75375-52-9BRN 5603747(R)-1,8-Dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo(5,6)cyclohepta(1,2,3-jk)fluoreneDTXSID7022633617,13-Dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3-l,m)-beta-carboline17,13-dimethyl-5,6-dihydro-7H,13H-pyrido(4',3':6,5)azepino(1,2,3,-1,m)-beta-carboline(20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene1,7b,10-Triazabenzo(5,6)cyclohepta(1,2,3-jk)fluorene, 1,2,3,8-tetrahydro-1,8-dimethyl-, (R)-(R)-1,8-dimethyl-1,2,3,8-tetrahydro-1,7b,10-triazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene
Minimized Energy
47.74
Molecular Weight
301.160
Molecular Volume
246.95
Molecular Weight
301.39
Molecule Formula
C20H19O3
Num Macro Chains
0
Molecular Formula
C20H19N3
Molecular Formula
C20H19N3
Molecular Formula
C20H19N3
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13779.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
40.2278
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.25
Admet Ext Hepatotoxic
0.84401
Admet Unknown Alog P98
0
Molecular Surface Area
304.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
21.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.079
Admet Ext Ppb Applicability#Md
16.1014
Fda Maximum Daily Dose (Fdamdd)
0.945
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.7553
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
12.9381
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.627