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Herb: 12Ingredient: 1Reference: 1Target: 13Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20068
- Core Entity Id
- 25485
- Source Entity Count
- 1
- Preferred Name
- Harman
- Name En
- Pubchem Id
- 5281404
- Smiles Canonical
- CC1=NC=CC2=C1NC3=CC=CC=C23
- Molecular Formula
- C12H10N2
- Molecular Weight
- 182.2260
- Inchikey
- PSFDQSOCUJVVGF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
- Isomeric Smiles
- CC1=NC=CC2=C1NC3=CC=CC=C23
- Cas Id
- 486-84-0
- Ob Score
- 33.0956
- Mol Logp
- 3.0245
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5680
- Polar Surface Area
- 28.6800
- Molecular Volume
- 140.9700
- Alogp
- 2.4550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Harman
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Harman
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Harman
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Harman
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Harmane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Harmane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Harmane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Harmane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
harmane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
珠仔树;远志;狭钩藤;椭圆钩藤;酸钩藤*;沙枣;日本蛇根草;浅灰钩藤*;婆罗洲钩藤;绵毛钩藤*;硫球蛇根草;鸡蛋果;厚叶钩藤*;钩藤;粉红色西番莲;多脉钩藤*;东方钩藤*;醋柳果;刺蒺藜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHU ZI SHU;YUAN ZHI;XIA GOU TENG;TUO YUAN GOU TENG;SUAN GOU TENG;SHA ZAO;RI BEN SHE GEN CAO;QIAN HUI GOU TENG;PO LUO ZHOU GOU TENG;MIAN MAO GOU TENG;LIU QIU SHE GEN CAO;JI DAN GUO;HOU YE GOU TENG;GOU TENG;FEN HONG SE XI FAN LIAN;DUO MAI GOU TENG;DONG FANG GOU TENG;CU LIU GUO;CI JI LI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemose Sweetleaf;Thinleaf Milkwort ;Narrow Gambirplant*;Elliptic Gambirplant*;Acid Gambirplant*;Russia no live ;Japanese Ophiorrhiza ;Greyish Gambirplant*;Borneo Gambirplant*;Woolly Gambirplant*;Liukiu Ophiorrhiza*;Passionfruit;Thickleaf Gambirplant*;Sharpleaf Gambirplant;May-apple ;Many-veined Gambirplant*;Oriental Gambirplant*;Seabuckthorn Fruit ;Puncturevine Caltrap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Methyl-9H-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-9H-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-9H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-9H-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Aribin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aribin
Role
alias
Source
HERB_v2
Preferred
No
Name
Aribine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aribine
Role
alias
Source
itcmdb_public
Preferred
No
Name
HARMANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
HARMANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Harman
Role
alias
Source
itcmdb_public
Preferred
No
Name
Harman
Role
alias
Source
HERB_v2
Preferred
No
Name
Locuturine
Role
alias
Source
HERB_v2
Preferred
No
Name
Locuturine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loturine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loturine
Role
alias
Source
HERB_v2
Preferred
No
Name
Passiflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Passiflorin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Harmane珠仔树;远志;狭钩藤;椭圆钩藤;酸钩藤*;沙枣;日本蛇根草;浅灰钩藤*;婆罗洲钩藤;绵毛钩藤*;硫球蛇根草;鸡蛋果;厚叶钩藤*;钩藤;粉红色西番莲;多脉钩藤*;东方钩藤*;醋柳果;刺蒺藜ZHU ZI SHU;YUAN ZHI;XIA GOU TENG;TUO YUAN GOU TENG;SUAN GOU TENG;SHA ZAO;RI BEN SHE GEN CAO;QIAN HUI GOU TENG;PO LUO ZHOU GOU TENG;MIAN MAO GOU TENG;LIU QIU SHE GEN CAO;JI DAN GUO;HOU YE GOU TENG;GOU TENG;FEN HONG SE XI FAN LIAN;DUO MAI GOU TENG;DONG FANG GOU TENG;CU LIU GUO;CI JI LIRacemose Sweetleaf;Thinleaf Milkwort ;Narrow Gambirplant*;Elliptic Gambirplant*;Acid Gambirplant*;Russia no live ;Japanese Ophiorrhiza ;Greyish Gambirplant*;Borneo Gambirplant*;Woolly Gambirplant*;Liukiu Ophiorrhiza*;Passionfruit;Thickleaf Gambirplant*;Sharpleaf Gambirplant;May-apple ;Many-veined Gambirplant*;Oriental Gambirplant*;Seabuckthorn Fruit ;Puncturevine Caltrap1-Methyl-9H-beta-carboline1-Methyl-9H-pyrido[3,4-b]indole486-84-0AribinAribineLocuturineLoturinePassiflorin
Cross References
Trusted external identifiers retained for this final record.
Cas
486-84-0
Herb
HBIN028801HBIN028802
Npass
NPC179787NPC212143
Tcmid
236839233
Tcmsp
MOL006841
Sym Map
SMIT01855SMIT08394SMIT15705
Tcm Id
13036130371303818254182552013122830228312283222833228342283538593860
Pub Chem
5281404
Tcmbank
TCMBANKIN056048TCMBANKIN060061
Etcm Ingredient
Harmane
Itcmdb Generated
ITX-INGREDIENT-9D0189A9DCE4ITX-INGREDIENT-ACDC9930E2E5ITX-INGREDIENT-D8CADFF62803
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98522
Jx
2.58893
Jy
2.64532
Bic
0.65543
Cic
0.82212
Phi
1.39245
Sic
0.78406
Log D
2.749
Sc 0
14
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
2.455
Chi 0
9.5436
Chi 1
6.86017
Chi 2
6.17998
In Ch I
InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
Mol Wt
182.226
Pmi X
41.3327
Cas Id
486-84-0
Energy
53.28
Sc 3 C
5
Sc 3 P
33
Smiles
CC1=NC=CC2=C1NC3=CC=CC=C23c1([H])c([H])c(c(c([H])c([H])nc2C([H])([H])[H])c2n3[H])c3c([H])c1[H]
Zagreb
78
Chi 3 C
0.81061
Chi 3 P
5.57049
Chi V 0
7.91131
Chi V 1
4.68116
Chi V 2
3.4895
Kappa 1
9.24218
Kappa 2
3.53875
Kappa 3
1.45454
Mol Log P
3.024520000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
55.906
Chi 3 Ch
0
Dipole X
-0.9478
Dipole Y
-0.86447
Dipole Z
0.00042
Iac Mean
1.32501
In Ch Ikey
PSFDQSOCUJVVGF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.0955833.0955802733.096
Suppress
01
Tcm Name
珠仔树;远志;狭钩藤;椭圆钩藤;酸钩藤*;沙枣;日本蛇根草;浅灰钩藤*;婆罗洲钩藤;绵毛钩藤*;硫球蛇根草;鸡蛋果;厚叶钩藤*;钩藤;粉红色西番莲;多脉钩藤*;东方钩藤*;醋柳果;刺蒺藜
Admet Bbb
0.188
Chi V 3 C
0.3908
Chi V 3 P
2.61743
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
1
Hbd Count
1
Iac Total
31.8003
Jurs Rasa
0.87811
Jurs Rncg
0.32925
Jurs Rncs
6.76941
Jurs Rpcg
0.33815
Jurs Rpcs
2.28685
Jurs Rpsa
0.12188
Jurs Sasa
335.562
Jurs Tasa
294.662
Jurs Tpsa
40.9003
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
53.2948
Shadow Xz
27.6902
Shadow Yz
19.242
Shadow Nu
2.92876
Tcm Name2
ZHU ZI SHU;YUAN ZHI;XIA GOU TENG;TUO YUAN GOU TENG;SUAN GOU TENG;SHA ZAO;RI BEN SHE GEN CAO;QIAN HUI GOU TENG;PO LUO ZHOU GOU TENG;MIAN MAO GOU TENG;LIU QIU SHE GEN CAO;JI DAN GUO;HOU YE GOU TENG;GOU TENG;FEN HONG SE XI FAN LIAN;DUO MAI GOU TENG;DONG FANG GOU TENG;CU LIU GUO;CI JI LI
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/3721.mol2
Reference
2539658
Chi V 3 Ch
0
Dipole Mag
1.28281
Es Sum Aa N
4.271
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
7.56235
Kappa 2 Am
2.57782
Kappa 3 Am
0.97619
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.243
Es Sum Aa Nh
3.383
Es Sum Aaa C
4.855
Es Sum Aas C
1.054
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
2.025
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-197.409
Jurs Dpsa 3
22.1322
Jurs Fnsa 1
0.79414
Jurs Fnsa 2
-0.6267
Jurs Fnsa 3
-0.05998
Jurs Fpsa 1
0.20585
Jurs Fpsa 2
0.03416
Jurs Fpsa 3
0.00598
Jurs Pnsa 1
266.486
Jurs Pnsa 2
-210.295
Jurs Pnsa 3
-20.124
Jurs Ppsa 1
69.0765
Jurs Ppsa 3
2.00829
Jurs Wnsa 1
89.4226
Jurs Wnsa 2
-70.567
Jurs Wnsa 3
-6.75284
Jurs Wpsa 1
23.1795
Jurs Wpsa 3
0.6739
Num Pi Bonds
0
Tcm Name En
Racemose Sweetleaf;Thinleaf Milkwort ;Narrow Gambirplant*;Elliptic Gambirplant*;Acid Gambirplant*;Russia no live ;Japanese Ophiorrhiza ;Greyish Gambirplant*;Borneo Gambirplant*;Woolly Gambirplant*;Liukiu Ophiorrhiza*;Passionfruit;Thickleaf Gambirplant*;Sharpleaf Gambirplant;May-apple ;Many-veined Gambirplant*;Oriental Gambirplant*;Seabuckthorn Fruit ;Puncturevine Caltrap
Admet Psa 2 D
26.316
Es Count Aa N
1
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
2.455
Admet Ext Ppb
-0.626403
Drug Likeness
0.568
Es Count Aa Ch
6
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
1
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
14
Rad Of Gyration
2.29027
Shadow Xyfrac
0.73837
Shadow Xzfrac
0.81777
Shadow Yzfrac
0.78078
Strain Energy
30.13
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
182.084
Molecular Sasa
355.625
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.95835
Shadow Ylength
7.24799
Shadow Zlength
3.40019
Admet Bbb Level
1
Isomeric Smiles
CC1=NC=CC2=C1NC3=CC=CC=C23
Molecular Savol
315.163
Molecule Weight
182.24
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.88568
Admet Solubility
-4.139
Canonical Smiles
CC1=NC=CC2=C1NC3=CC=CC=C23
Herb Alias Names
HARMANE486-84-01-Methyl-9H-pyrido[3,4-b]indoleAribineLocuturineLoturineAribinPassiflorin1-Methyl-9H-beta-carboline
Minimized Energy
23.15
Molecular Weight
182.080
Molecular Volume
140.97
Molecular Weight
182.22 g/mol182.221
Molecule Formula
C12H10N2
Num Macro Chains
0
Molecular Formula
C12H10N2
Molecular Formula
C12H10N2
Molecular Formula
C12H10N2
Num Rotatable Bonds
0
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
14
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8394.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1978
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.783
Admet Ext Hepatotoxic
3.21945
Admet Unknown Alog P98
0
Molecular Surface Area
186.17
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
28.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.146
Admet Ext Ppb Applicability#Md
9.04705
Fda Maximum Daily Dose (Fdamdd)
0.828
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.55659
Admet Ext Ppb Applicability#Mdpvalue
0.996005
Molecular Fractional Polar Surface Area
0.154
Admet Ext Hepatotoxic Applicability#Md
10.8206
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.564418
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010795
Quantitative Estimate Of Drug Likeness（Qed）
0.568