ITCMDBv1
IngredientID 8457

7-keto-i-pimara-8(14),15-dien-19-oic acid

C20H28O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8457
Core Entity Id
12569
Source Entity Count
1
Preferred Name
7-keto-i-pimara-8(14),15-dien-19-oic acid
Name En
Pubchem Id
73356807
Smiles Canonical
CC1(CCC2C(=C1)C(=O)CC3C2(CCCC3(C)C(=O)O)C)C=C
Molecular Formula
C20H28O3
Molecular Weight
316.4410
Inchikey
TWQIAJPCUCIDQX-YANNOABASA-N
Inchi
InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23)/t14-,16+,18+,19+,20-/m1/s1
Isomeric Smiles
C[C@@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CCC[C@@]3(C)C(=O)O)C)C=C
Cas Id
Ob Score
Mol Logp
4.3852
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.7690
Polar Surface Area
54.3700
Molecular Volume
279.8800
Alogp
3.9050

Names

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

Name
7-keto-i-pimara-8(14),15-dien-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-keto-i-pimara-8(14),15-dien-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-keto-i-pimara-8(14),15-dien-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-Keto-ent-pimara-8(14),15-dien-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Keto-ent-pimara-8(14),15-dien-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2420226
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2420226
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501262195
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501262195
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

7-Keto-ent-pimara-8(14),15-dien-19-oic acidCHEMBL2420226DTXSID501262195

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013304
Npass
NPC302661
Tcmid
31402
Pub Chem
73356807
Tcmbank
TCMBANKIN043827

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.70813
Jx
2.04414
Jy
2.07887
Bic
0.7633
Cic
0.81542
Phi
3.71506
Sic
0.81973
Log D
3.675
Sc 0
23
Sc 1
25
Sc 2
41
Alog P
3.905
Chi 0
17.0436
Chi 1
10.6613
Chi 2
10.9628
In Ch I
InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23)/t14-,16+,18+,19+,20-/m1/s1
Mol Wt
316.441
Pmi X
127.589
Energy
18.36
Sc 3 C
17
Sc 3 P
58
Smiles
CC1(CCC2C(=C1)C(=O)CC3C2(CCCC3(C)C(=O)O)C)C=C
Zagreb
132
Chi 3 C
3.19268
Chi 3 P
9.68514
Chi V 0
14.5229
Chi V 1
8.79153
Chi V 2
8.66276
Kappa 1
17.8112
Kappa 2
5.77156
Kappa 3
2.61593
Mol Log P
4.385200000000004
Sc 3 Ch
0
Alog P Mr
91.028
Chi 3 Ch
0
Dipole X
1.08855
Dipole Y
5.0344
Dipole Z
0.75941
Iac Mean
1.24498
In Ch Ikey
TWQIAJPCUCIDQX-YANNOABASA-N
Is Chiral
0
Admet Bbb
0.176
Chi V 3 C
2.4181
Chi V 3 P
7.27146
Es Sum D O
24.794
Es Sum T N
0
E Adj Equ
350.45
E Adj Mag
521.319
Hba Count
2
Hbd Count
0
Iac Total
63.4943
Jurs Rasa
0.7587
Jurs Rncg
0.21062
Jurs Rncs
8.16934
Jurs Rpcg
0.53004
Jurs Rpcs
0.64009
Jurs Rpsa
0.24129
Jurs Sasa
481.014
Jurs Tasa
364.946
Jurs Tpsa
116.068
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
73.3829
Shadow Xz
59.5714
Shadow Yz
38.2045
Shadow Nu
1.95552
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/4699.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.20642
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
9.815
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6313
Kappa 2 Am
5.13769
Kappa 3 Am
2.27324
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.93
Es Sum Dds N
0
Es Sum Ds Ch
4.074
Es Sum Dss C
0.381
Es Sum S Ch3
6.224
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-441.887
Jurs Dpsa 3
56.1486
Jurs Fnsa 1
0.95932
Jurs Fnsa 2
-1.50906
Jurs Fnsa 3
-0.11377
Jurs Fpsa 1
0.04067
Jurs Fpsa 2
0.02029
Jurs Fpsa 3
0.00296
Jurs Pnsa 1
461.451
Jurs Pnsa 2
-725.875
Jurs Pnsa 3
-54.7222
Jurs Ppsa 1
19.5636
Jurs Ppsa 3
1.42642
Jurs Wnsa 1
221.964
Jurs Wnsa 2
-349.157
Jurs Wnsa 3
-26.3222
Jurs Wpsa 1
9.41038
Jurs Wpsa 3
0.68613
Num Pi Bonds
0
Admet Psa 2 D
55.417
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
4.986
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.156
Es Sum Sss Nh
0
Es Sum Ssss C
-0.948
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.905
Admet Ext Ppb
1.74439
Drug Likeness
0.769
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
3
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
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.5302
Shadow Xyfrac
0.65616
Shadow Xzfrac
0.64831
Shadow Yzfrac
0.66802
Strain Energy
4.92
Es Count Ss Ch2
6
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
316.204
Molecular Sasa
502.146
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4047
Shadow Ylength
8.3431
Shadow Zlength
6.85477
Admet Bbb Level
1
Isomeric Smiles
C[C@@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CCC[C@@]3(C)C(=O)O)C)C=C
Molecular Savol
432.648
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.020472
Admet Solubility
-5.079
Canonical Smiles
CC1(CCC2C(=C1)C(=O)CC3C2(CCCC3(C)C(=O)O)C)C=C
Herb Alias Names
CHEMBL2420226DTXSID5012621957-Keto-ent-pimara-8(14),15-dien-19-oic acid
Minimized Energy
13.44
Molecular Volume
279.88
Molecular Weight
316.435
Num Macro Chains
0
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.223
Admet Ext Hepatotoxic
-5.03562
Admet Unknown Alog P98
0
Molecular Surface Area
351.95
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
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
8.30822
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.65735
Admet Ext Ppb Applicability#Mdpvalue
0.99991
Molecular Fractional Polar Surface Area
0.154
Admet Ext Hepatotoxic Applicability#Md
8.29273
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.524104
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.791783