ITCMDBv1
IngredientID 27384

Isopimaric acid

C20H30O2

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27384
Core Entity Id
33624
Source Entity Count
1
Preferred Name
Isopimaric acid
Name En
Pubchem Id
267302
Smiles Canonical
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
Molecular Formula
C20H30O2
Molecular Weight
302.4580
Inchikey
MXYATHGRPJZBNA-KRFUXDQASA-N
Inchi
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
Isomeric Smiles
C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C
Cas Id
Ob Score
36.1976
Mol Logp
5.2062
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.7110
Polar Surface Area
37.2900
Molecular Volume
273.7100
Alogp
4.9070

Names

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

Name
Isopimaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isopimaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopimaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isopimaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopimaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoisodextropimaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neoisodextropimaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoisodextropimaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neoisodextropimaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
北美崖柏;岸刺柏;杜松实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
长叶松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI YA BAI;AN CI BAI;DU SONG SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHANG YE SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eastern Arborvitae;Shore juniper ;Stiffleaf Juniper Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Long-leaved Pine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Isopimaric Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Isopimaric Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13S)-pimara-7,15-dien-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13S)-pimara-7,15-dien-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1E37K85HHK
Role
alias
Source
itcmdb_public
Preferred
No
Name
1E37K85HHK
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Epi-isopimaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Epi-isopimaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5835-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5835-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,15-Isopimaradien-18-oic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,15-Isopimaradien-18-oic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6039
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6039
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopimaric acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopimaric acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1E37K85HHK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1E37K85HHK
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Neoisodextropimaric Acid北美崖柏;岸刺柏;杜松实长叶松BEI MEI YA BAI;AN CI BAI;DU SONG SHICHANG YE SONGEastern Arborvitae;Shore juniper ;Stiffleaf Juniper FruitLong-leaved Pine(+)-Isopimaric Acid(13S)-pimara-7,15-dien-18-oic acid1E37K85HHK4-Epi-isopimaric acid5835-26-77,15-Isopimaradien-18-oic AcidCHEBI:6039Isopimaric acid AUNII-1E37K85HHK

Cross References

Trusted external identifiers retained for this final record.

Cas
5835-26-7
Herb
HBIN031031HBIN036655
Npass
NPC263837NPC279666
Tcmid
11597154042412225424
Tcmsp
MOL002039
Sym Map
SMIT02015SMIT02547SMIT04355SMIT18859
Tcm Id
3375
Pub Chem
267302442048
Tcmbank
TCMBANKIN043939TCMBANKIN051096TCMBANKIN059645
Etcm Ingredient
Isopimaric acid
Itcmdb Generated
ITX-INGREDIENT-68E74D874AAEITX-INGREDIENT-C57DE94017EEITX-INGREDIENT-E83DED18F23E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78875
Jx
1.95985
Jy
1.98117
Bic
0.79681
Cic
0.67067
Phi
3.67405
Sic
0.8496
Log D
4.711
Sc 0
22
Sc 1
24
Sc 2
39
Type
Other ingredients
Alog P
4.907
Chi 0
16.1734
Chi 1
10.2506
Chi 2
10.4234
In Ch I
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
Mol Wt
302.458
Pmi X
98.3424
Energy
30.82
Sc 3 C
16
Sc 3 P
55
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C2([H])[H])C2=C([H])C3([H])[H])[C@]3([H])[C@@](C(=O)O[H])(C([H])([H])[H])C1([H])[H]CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C
Zagreb
126
Chi 3 C
2.98756
Chi 3 P
9.25158
Chi V 0
14.3217
Chi V 1
8.81054
Chi V 2
8.77551
Kappa 1
16.8438
Kappa 2
5.52268
Kappa 3
2.51239
Mol Log P
5.206200000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.334
Chi 3 Ch
0
Dipole X
1.71375
Dipole Y
6.83384
Dipole Z
-0.17249
Iac Mean
1.16879
In Ch Ikey
MXYATHGRPJZBNA-KRFUXDQASA-N
Is Chiral
0
Ob Score
36.19761862
Suppress
01
Tcm Name
北美崖柏;岸刺柏;杜松实长叶松
Admet Bbb
0.76
Chi V 3 C
2.49027
Chi V 3 P
7.42953
Es Sum D O
11.948
Es Sum T N
0
E Adj Equ
329.534
E Adj Mag
490.261
Hba Count
1
Hbd Count
0
Iac Total
60.7776
Jurs Rasa
0.82209
Jurs Rncg
0.22884
Jurs Rncs
9.90592
Jurs Rpcg
0.82272
Jurs Rpcs
2.78192
Jurs Rpsa
0.1779
Jurs Sasa
468.305
Jurs Tasa
384.993
Jurs Tpsa
83.3124
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
73.4225
Shadow Xz
62.3892
Shadow Yz
32.6552
Shadow Nu
2.37533
Tcm Name2
BEI MEI YA BAI;AN CI BAI;DU SONG SHICHANG YE SONG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6215.mol2/TCM_database/2007_3d_all/11600.mol2
Reference
658, 5038660, 1521, 4253
Chi V 3 Ch
0
Dipole Mag
7.04755
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
9.834
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.985
Kappa 2 Am
5.05656
Kappa 3 Am
2.25883
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.033
Es Sum Dds N
0
Es Sum Ds Ch
4.519
Es Sum Dss C
0.994
Es Sum S Ch3
6.687
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-461.542
Jurs Dpsa 3
47.7371
Jurs Fnsa 1
0.99277
Jurs Fnsa 2
-1.43733
Jurs Fnsa 3
-0.10003
Jurs Fpsa 1
0.00722
Jurs Fpsa 2
0.00232
Jurs Fpsa 3
0.0019
Jurs Pnsa 1
464.924
Jurs Pnsa 2
-673.107
Jurs Pnsa 3
-46.8428
Jurs Ppsa 1
3.38136
Jurs Ppsa 3
0.89425
Jurs Wnsa 1
217.726
Jurs Wnsa 2
-315.219
Jurs Wnsa 3
-21.9367
Jurs Wpsa 1
1.58351
Jurs Wpsa 3
0.41878
Num Pi Bonds
0
Tcm Name En
Eastern Arborvitae;Shore juniper ;Stiffleaf Juniper FruitLong-leaved Pine
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.515
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.866
Es Sum Sss Nh
0
Es Sum Ssss C
-0.151
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.907
Admet Ext Ppb
4.99665
Drug Likeness
0.711
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
3
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
30
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.50901
Shadow Xyfrac
0.67015
Shadow Xzfrac
0.70658
Shadow Yzfrac
0.70797
Strain Energy
8.77
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
302.225
Molecular Sasa
501.551
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4822
Shadow Ylength
7.56521
Shadow Zlength
6.09692
Admet Bbb Level
0
Isomeric Smiles
C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C
Molecular Savol
429.161
Molecule Weight
302.5
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.0992
Admet Solubility
-5.779
Canonical Smiles
CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C
Herb Alias Names
5835-26-74-Epi-isopimaric acidIsopimaric acid A(+)-Isopimaric Acid7,15-Isopimaradien-18-oic Acid(13S)-pimara-7,15-dien-18-oic acidUNII-1E37K85HHK1E37K85HHKCHEBI:6039
Minimized Energy
22.05
Molecular Weight
302.220
Molecular Volume
273.71
Molecular Weight
302.451302.5 g/mol
Molecule Formula
C20H30O2
Num Macro Chains
0
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2015.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.95
Admet Ext Hepatotoxic
-6.15752
Admet Unknown Alog P98
0
Molecular Surface Area
346.36
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
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.157
Admet Ext Ppb Applicability#Md
7.37787
Fda Maximum Daily Dose (Fdamdd)
0.299
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.17605
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
8.85059
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.328142
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.533048
Quantitative Estimate Of Drug Likeness（Qed）
0.711