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Herb: 11Ingredient: 1Target: 6Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19996
- Core Entity Id
- 25404
- Source Entity Count
- 1
- Preferred Name
- Venoterpine
- Name En
- Pubchem Id
- 5315179
- Smiles Canonical
- CC1C(CC2=C1C=NC=C2)O
- Molecular Formula
- C9H11NO
- Molecular Weight
- 149.1930
- Inchikey
- IOIGOIPHPUCFOB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H11NO/c1-6-8-5-10-3-2-7(8)4-9(6)11/h2-3,5-6,9,11H,4H2,1H3
- Isomeric Smiles
- CC1C(CC2=C1C=NC=C2)O
- Cas Id
- Ob Score
- 68.9668
- Mol Logp
- 1.1021
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5990
- Polar Surface Area
- 33.1200
- Molecular Volume
- 123.8200
- Alogp
- 0.8180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentialutine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Venoterpine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gentialutine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentialutine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gentialutine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentialutine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gentialutine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Venoterpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Venoterpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Venoterpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Venoterpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Venoterpine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
蟋蟀;西藏秦艽;睡菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHU;XI ZANG QIN JIAO;SHUI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Camptotheac;Tibet Gentian;Bogbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6S,7R)-6,7-DIHYDRO-7-METHYL-5H-CYCLOPENTA[C]PYRIDIN-6-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,7R)-6,7-DIHYDRO-7-METHYL-5H-CYCLOPENTA[C]PYRIDIN-6-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
17948-42-4
Role
alias
Source
HERB_v2
Preferred
No
Name
17948-42-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methyl-5H,6H,7H-cyclopenta(c)pyridin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methyl-6,7-dihydro-5H-cyclopenta(c)pyridin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Alkaloid RW47
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkaloid RW47
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172412
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172412
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentialutine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentialutine
Role
alias
Source
HERB_v2
Preferred
No
Name
Venoterpine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Venoterpine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Gentialutine蟋蟀;西藏秦艽;睡菜XI SHU;XI ZANG QIN JIAO;SHUI CAICommon Camptotheac;Tibet Gentian;Bogbean(6S,7R)-6,7-DIHYDRO-7-METHYL-5H-CYCLOPENTA[C]PYRIDIN-6-OL17948-42-47-methyl-5H,6H,7H-cyclopenta(c)pyridin-6-ol7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol7-methyl-6,7-dihydro-5H-cyclopenta(c)pyridin-6-ol7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-olAlkaloid RW47CHEBI:172412
Cross References
Trusted external identifiers retained for this final record.
Cas
17948-42-455399-77-4
Herb
HBIN027490HBIN030759HBIN047793
Npass
NPC168070NPC31662
Tcmid
1143224060241868290
Tcmsp
MOL000652
Sym Map
SMIT03201SMIT24107
Tcm Id
22122234314126
Pub Chem
53151795684209091982732
Tcmbank
TCMBANKIN012424TCMBANKIN052238TCMBANKIN060308
Etcm Ingredient
GentialutineVenoterpine
Itcmdb Generated
ITX-INGREDIENT-247FFC0EA403ITX-INGREDIENT-7B9D351DF952ITX-INGREDIENT-8F34601CA495ITX-INGREDIENT-9F64078AF7D7ITX-INGREDIENT-D8E14508D1D4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.913973.09579
Jx
2.420812.86485
Jy
2.478532.9355
Bic
0.745850.79239
Cic
0.363630.54545
Phi
1.426712.80739
Sic
0.842320.89488
Log D
0.8251.069
Sc 0
11
Sc 1
1112
Sc 2
1317
Type
Other ingredients
Alog P
0.8180.947
Chi 0
7.844938.10444
Chi 1
5.287695.38053
Chi 2
4.001534.78049
In Ch I
InChI=1S/C9H11NO/c1-6-8-5-10-3-2-7(8)4-9(6)11/h2-3,5-6,9,11H,4H2,1H3
Mol Wt
149.193
Pmi X
26.701345.4485
Energy
13.1130.41
Sc 3 C
24
Sc 3 P
1623
Smiles
CC1C(CC2=C1C=NC=C2)Oc12c([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])c([H])nc([H])c2[H]n1c([H])c(C([H])=C([H])[H])c(C([H])([H])C([H])([H])O[H])c([H])c1[H]
Zagreb
4858
Chi 3 C
0.333330.7309
Chi 3 P
3.250344.21532
Chi V 0
6.325146.48828
Chi V 1
3.543783.89644
Chi V 2
2.252213.13463
Kappa 1
7.638889.0909
Kappa 2
2.802764.79289
Kappa 3
1.209822.5
Mol Log P
1.1021
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
42.92245.157
Chi 3 Ch
0
Dipole X
-0.063660.84818
Dipole Y
0.446030.68206
Dipole Z
-0.000050.22528
Iac Mean
1.43292
In Ch Ikey
IOIGOIPHPUCFOB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.96678868.967
Suppress
0
Tcm Name
喜树蟋蟀;西藏秦艽;睡菜
Admet Bbb
-0.369-0.409
Chi V 3 C
0.185390.45747
Chi V 3 P
1.547252.44297
Es Sum D O
0
Es Sum T N
0
E Adj Equ
113.54690.8347
E Adj Mag
122.211172.974
Hba Count
1
Hbd Count
1
Iac Total
31.5244
Jurs Rasa
0.749240.75733
Jurs Rncg
0.438770.48236
Jurs Rncs
22.84424.0707
Jurs Rpcg
0.434610.49178
Jurs Rpcs
12.70166.65166
Jurs Rpsa
0.242660.25075
Jurs Sasa
293.403315.591
Jurs Tasa
222.204236.454
Jurs Tpsa
71.198979.1365
Num Atoms
11
Num Bonds
1112
Num Rings
12
Shadow Xy
39.907846.854
Shadow Xz
25.518331.5978
Shadow Yz
22.472422.6941
Shadow Nu
1.739972.75432
Tcm Name2
XI SHUXI SHU;XI ZANG QIN JIAO;SHUI CAI
V Adj Equ
82.768686.9518
V Adj Mag
110.03998.1075
Mol2 Path
/TCM_database/2003_3d_all/3289.mol2/TCM_database/2003_3d_all/8815.mol2
Reference
66, 660, 1521
Chi V 3 Ch
0
Dipole Mag
0.721120.9583
Es Sum Aa N
3.9454.03
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.6849.491
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.797667.95152
Kappa 2 Am
2.30873.8837
Kappa 3 Am
0.942061.88309
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
01
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.3645.626
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.0962.458
Es Sum Aas N
0
Es Sum D Ch2
03.652
Es Sum Dds N
0
Es Sum Ds Ch
01.747
Es Sum Dss C
0
Es Sum S Ch3
02.039
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.404-92.9363
Jurs Dpsa 3
32.318540.0991
Jurs Fnsa 1
0.658370.69234
Jurs Fnsa 2
-0.53518-0.6248
Jurs Fnsa 3
-0.09968-0.11622
Jurs Fpsa 1
0.307650.34162
Jurs Fpsa 2
0.033380.04495
Jurs Fpsa 3
0.010470.01084
Jurs Pnsa 1
193.17218.497
Jurs Pnsa 2
-157.021-197.18
Jurs Pnsa 3
-29.2439-36.6756
Jurs Ppsa 1
100.23397.0935
Jurs Ppsa 3
3.074623.42343
Jurs Wnsa 1
56.676568.9557
Jurs Wnsa 2
-46.0705-62.2283
Jurs Wnsa 3
-11.5745-8.58026
Jurs Wpsa 1
29.408830.6418
Jurs Wpsa 3
0.90211.0804
Num Pi Bonds
0
Tcm Name En
Common CamptotheacCommon Camptotheac;Tibet Gentian;Bogbean
Admet Psa 2 D
32.076
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.790.841
Es Sum Ss Nh2
0
Es Sum Sss Ch
00.062
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
0.8180.947
Admet Ext Ppb
-2.45975-5.84917
Drug Likeness
0.599
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
01
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
0
Es Count S Ch3
01
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
2
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
106
Organic Count
11
Rad Of Gyration
1.71481.82908
Shadow Xyfrac
0.602830.70967
Shadow Xzfrac
0.663440.80141
Shadow Yzfrac
0.695340.80423
Strain Energy
14.5815.33
Es Count Ss Ch2
12
Es Count Ss Nh2
0
Es Count Sss Ch
02
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
149.084
Molecular Sasa
313.959340.023
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.103279.3649
Shadow Ylength
6.17738.29932
Shadow Zlength
3.400075.23183
Admet Bbb Level
2
Isomeric Smiles
CC1C(CC2=C1C=NC=C2)O
Molecular Savol
274.837299.225
Molecule Weight
149.21
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.56864-6.64561
Admet Solubility
-0.906-1.276
Canonical Smiles
CC1C(CC2=C1C=NC=C2)O
Herb Alias Names
Venoterpine7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-ol(6S,7R)-6,7-DIHYDRO-7-METHYL-5H-CYCLOPENTA[C]PYRIDIN-6-OL17948-42-47-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol7-methyl-5H,6H,7H-cyclopenta(c)pyridin-6-ol7-methyl-6,7-dihydro-5H-cyclopenta(c)pyridin-6-olAlkaloid RW47CHEBI:172412
Minimized Energy
-1.4715.08
Molecular Weight
149.080
Molecular Volume
123.82127.59
Molecular Weight
149.19149.19g/mol
Num Macro Chains
0
Molecular Formula
C9H11NO
Molecular Formula
C9H11NO
Molecular Formula
C9H11NO
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
1112
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
03
Molecular Polar Sasa
66.3785
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.697-2.1
Admet Ext Hepatotoxic
-2.19431-3.59856
Admet Unknown Alog P98
0
Molecular Surface Area
157.59174.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
33.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1950.211
Admet Ext Ppb Applicability#Md
11.25999.99045
Fda Maximum Daily Dose (Fdamdd)
0.0670.806
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.944516.3363
Admet Ext Ppb Applicability#Mdpvalue
0.3552060.906837
Molecular Fractional Polar Surface Area
0.1890.21
Admet Ext Hepatotoxic Applicability#Md
10.165112.3399
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.000347
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000380.062168
Quantitative Estimate Of Drug Likeness（Qed）
0.5990.701