ITCMDBv1
IngredientID 27510

Nervogenic acid

C17H22O3

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27510
Core Entity Id
33764
Source Entity Count
1
Preferred Name
Nervogenic acid
Name En
Pubchem Id
5320129
Smiles Canonical
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)C
Molecular Formula
C17H22O3
Molecular Weight
274.3600
Inchikey
LSVOBJIOONAGLU-UHFFFAOYSA-N
Inchi
InChI=1S/C17H22O3/c1-11(2)5-7-13-9-15(17(19)20)10-14(16(13)18)8-6-12(3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,19,20)
Isomeric Smiles
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)C
Cas Id
Ob Score
Mol Logp
4.1078
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.7940
Polar Surface Area
57.5300
Molecular Volume
237.0100
Alogp
4.9300

Names

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

Name
Nervogenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nervogenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nervogenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nervogenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nervogenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17622-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
17622-86-5
Role
alias
Source
TCMBank
Preferred
No
Name
17622-86-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3,5-bis(3-methyl-2-buten-1-yl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3,5-bis(3-methyl-2-buten-1-yl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSZ3S
Role
alias
Source
TCMBank
Preferred
No
Name
AK241791
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS027276419
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS027276419
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS027276419
Role
alias
Source
itcmdb_public
Preferred
No
Name
BG00981930
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-hydroxy-3,5-bis(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-3,5-bis(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid,4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
C17H22O3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17H22O3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL500669
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500669
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL500669
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3192
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3192
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-035-706-130
Role
alias
Source
TCMBank
Preferred
No
Name
Nervogenicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
Nervogenicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
W2000
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14444484
Role
alias
Source
TCMBank
Preferred
No
Name
nervogenicacid
Role
alias
Source
TCMBank
Preferred
No
Name
见血清
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN XUE QING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nervate Twayblade
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
脉羊耳蒜
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

17622-86-54-Hydroxy-3,5-bis(3-methyl-2-buten-1-yl)benzoic acid4-Hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoic acid4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoic acidAC1NSZ3SAK241791AKOS027276419BG00981930Benzoic acid, 4-hydroxy-3,5-bis(3-methyl-2-butenyl)-Benzoic acid,4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)-C17H22O3CHEMBL500669HY-N3192MolPort-035-706-130NervogenicacidW2000ZINC14444484见血清JIAN XUE QINGNervate Twayblade脉羊耳蒜

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036812
Npass
NPC83718
Tcmid
1549725412
Sym Map
SMIT18856
Pub Chem
5320129
Tcmbank
TCMBANKIN011218TCMBANKIN053396
Etcm Ingredient
Nervogenic acid
Itcmdb Generated
ITX-INGREDIENT-0F2892845430ITX-INGREDIENT-59B8ABB2BED4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.04643
Jx
3.19381
Jy
3.26683
Bic
0.64811
Cic
1.27548
Phi
5.86254
Sic
0.70487
Log D
3.57
Sc 0
20
Sc 1
20
Sc 2
27
Type
Other ingredients
Alog P
4.93
Chi 0
15.2841
Chi 1
9.30743
Chi 2
8.79717
In Ch I
InChI=1S/C17H22O3/c1-11(2)5-7-13-9-15(17(19)20)10-14(16(13)18)8-6-12(3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,19,20)
Mol Wt
274.36
Pmi X
204.56
Energy
14.16
Sc 3 C
7
Sc 3 P
30
Smiles
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)C
Zagreb
94
Chi 3 C
1.84228
Chi 3 P
5.87056
Chi V 0
12.5263
Chi V 1
6.65699
Chi V 2
5.41945
Kappa 1
18.05
Kappa 2
8.44444
Kappa 3
6.11999
Mol Log P
4.107800000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.996
Chi 3 Ch
0
Dipole X
6.05512
Dipole Y
-0.25545
Dipole Z
-0.00209
Iac Mean
1.28876
In Ch Ikey
LSVOBJIOONAGLU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
见血清
Admet Bbb
0.437
Chi V 3 C
0.96635
Chi V 3 P
2.97519
Es Sum D O
11.18
Es Sum T N
0
E Adj Equ
228.397
E Adj Mag
310.764
Hba Count
1
Hbd Count
1
Iac Total
54.1281
Jurs Rasa
0.74057
Jurs Rncg
0.2289
Jurs Rncs
6.76936
Jurs Rpcg
0.6974
Jurs Rpcs
7.07453
Jurs Rpsa
0.25942
Jurs Sasa
507.463
Jurs Tasa
375.815
Jurs Tpsa
131.648
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
86.2609
Shadow Xz
42.0301
Shadow Yz
31.5755
Shadow Nu
4.33517
Tcm Name2
JIAN XUE QING
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/6261.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
6.06051
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
19.436
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3447
Kappa 2 Am
7.17363
Kappa 3 Am
5.06971
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.089
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.73
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.955
Es Sum Dss C
1.3
Es Sum S Ch3
7.897
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-462.539
Jurs Dpsa 3
57.2864
Jurs Fnsa 1
0.95573
Jurs Fnsa 2
-1.50442
Jurs Fnsa 3
-0.1055
Jurs Fpsa 1
0.04426
Jurs Fpsa 2
0.0184
Jurs Fpsa 3
0.00739
Jurs Pnsa 1
485.001
Jurs Pnsa 2
-763.434
Jurs Pnsa 3
-53.5356
Jurs Ppsa 1
22.4619
Jurs Ppsa 3
3.75087
Jurs Wnsa 1
246.12
Jurs Wnsa 2
-387.414
Jurs Wnsa 3
-27.1673
Jurs Wpsa 1
11.3986
Jurs Wpsa 3
1.90342
Num Pi Bonds
0
Tcm Name En
Nervate Twayblade
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.077
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
3
Num H Donors
2
Admet Alog P98
4.93
Admet Ext Ppb
2.81375
Drug Likeness
0.794
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
4
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
22
Num Ring Bonds
6
Organic Count
20
Rad Of Gyration
2.64409
Shadow Xyfrac
0.51469
Shadow Xzfrac
0.83708
Shadow Yzfrac
0.81676
Strain Energy
14.82
Es Count Ss Ch2
2
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
274.157
Molecular Sasa
501.532
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7536
Shadow Ylength
11.3596
Shadow Zlength
3.40323
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)C
Molecular Savol
437.043
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76227
Admet Solubility
-4.418
Canonical Smiles
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)C
Herb Alias Names
17622-86-54-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoic acidBenzoic acid, 4-hydroxy-3,5-bis(3-methyl-2-butenyl)-4-Hydroxy-3,5-bis(3-methyl-2-buten-1-yl)benzoic acidNervogenicacidC17H22O34-Hydroxy-3,5-bis(3-methylbut-2-en-1-yl)benzoic acidCHEMBL500669HY-N3192AKOS027276419
Minimized Energy
-0.66
Molecular Weight
274.160
Molecular Volume
237.01
Molecular Weight
274.35 g/mol
Num Macro Chains
0
Molecular Formula
C17H22O3
Molecular Formula
C17H22O3
Molecular Formula
C17H22O3
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.467
Admet Ext Hepatotoxic
0.024399
Admet Unknown Alog P98
0
Molecular Surface Area
321.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.228
Admet Ext Ppb Applicability#Md
11.7056
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1677
Admet Ext Ppb Applicability#Mdpvalue
0.173137
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
12.723
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000007
Quantitative Estimate Of Drug Likeness（Qed）
0.794