Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 7Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42102
- Core Entity Id
- 85113
- Source Entity Count
- 1
- Preferred Name
- L-Pimara-8-(14),15-dien-19-oic acid
- Name En
- Pubchem Id
- 10086296
- Smiles Canonical
- C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4510
- Inchikey
- MHVJRKBZMUDEEV-XIHRTOKZSA-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/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.9070
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 276.4500
- Alogp
- 4.9070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Pimara-8(14),15-dien-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Pimara-8-(14),15-dien-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
食用土当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU DANG GUI I
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
L-Pimara-8(14),15-dien-19-oic acid食用土当归TU DANG GUI I
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006789
Etcm Ingredient
L-Pimara-8(14),15-dien-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-2939181054F8ITX-INGREDIENT-E092AFA42C5C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45943
Jx
1.97436
Jy
1.99557
Bic
0.72755
Cic
1
Phi
3.67405
Sic
0.77575
Log D
4.748
Sc 0
22
Sc 1
24
Sc 2
39
Alog P
4.907
Chi 0
16.1734
Chi 1
10.2506
Chi 2
10.4234
Pmi X
102.943
Energy
20.74
Sc 3 C
16
Sc 3 P
55
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])C(=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@@](C(O[H])=O)(C([H])([H])[H])C1([H])[H]
Zagreb
126
Chi 3 C
2.98756
Chi 3 P
9.25158
Chi V 0
14.3217
Chi V 1
8.83741
Chi V 2
8.6937
Kappa 1
16.8438
Kappa 2
5.52268
Kappa 3
2.51239
Sc 3 Ch
0
Alog P Mr
90.334
Chi 3 Ch
0
Dipole X
2.25115
Dipole Y
6.07098
Dipole Z
0.13995
Iac Mean
1.16879
Is Chiral
0
Tcm Name
食用土当归
Admet Bbb
0.76
Chi V 3 C
2.38045
Chi V 3 P
7.38371
Es Sum D O
11.954
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
0.84244
Jurs Rncg
0.22951
Jurs Rncs
9.04953
Jurs Rpcg
0.81504
Jurs Rpcs
0.98427
Jurs Rpsa
0.15755
Jurs Sasa
468.748
Jurs Tasa
394.895
Jurs Tpsa
73.8527
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
70.7265
Shadow Xz
59.4216
Shadow Yz
35.4702
Shadow Nu
1.98962
Tcm Name2
TU DANG GUI I
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6888.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.47643
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
9.84
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 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
4.016
Es Sum Dds N
0
Es Sum Ds Ch
4.55
Es Sum Dss C
1.004
Es Sum S Ch3
6.661
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-466.333
Jurs Dpsa 3
44.755
Jurs Fnsa 1
0.99742
Jurs Fnsa 2
-1.43985
Jurs Fnsa 3
-0.0948
Jurs Fpsa 1
0.00257
Jurs Fpsa 2
0.00083
Jurs Fpsa 3
0.00068
Jurs Pnsa 1
467.54
Jurs Pnsa 2
-674.927
Jurs Pnsa 3
-44.4356
Jurs Ppsa 1
1.20763
Jurs Ppsa 3
0.31936
Jurs Wnsa 1
219.159
Jurs Wnsa 2
-316.371
Jurs Wnsa 3
-20.8291
Jurs Wpsa 1
0.56607
Jurs Wpsa 3
0.1497
Num Pi Bonds
0
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
7.545
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.902
Es Sum Sss Nh
0
Es Sum Ssss C
-0.227
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.907
Admet Ext Ppb
3.32109
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 Fragments
1
Num Hydrogens
30
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.44484
Shadow Xyfrac
0.6923
Shadow Xzfrac
0.65743
Shadow Yzfrac
0.69079
Strain Energy
4.9
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
13.41
Shadow Ylength
7.61821
Shadow Zlength
6.73997
Admet Bbb Level
0
Molecular Savol
429.161
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.0992
Admet Solubility
-5.778
Minimized Energy
15.84
Molecular Weight
302.220
Molecular Volume
276.45
Molecular Weight
302.451
Num Macro Chains
0
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
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
-5.948
Admet Ext Hepatotoxic
-5.86399
Admet Unknown Alog P98
0
Molecular Surface Area
344.75
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
7.37413
Fda Maximum Daily Dose (Fdamdd)
0.171
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.16599
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
9.43801
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.33159
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.255482
Quantitative Estimate Of Drug Likeness（Qed）
0.711