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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52082
- Core Entity Id
- 95093
- Source Entity Count
- 1
- Preferred Name
- 8(14)-podocarpen-13-on-18-oic acid
- Name En
- Pubchem Id
- 24879226
- Smiles Canonical
- C[C@]12CCC[C@@](C)(C(=O)O)[C@@H]1C[C@@H](O)C1=CC(=O)CC[C@@H]12
- Molecular Formula
- C17H24O4
- Molecular Weight
- 292.3700
- Inchikey
- UQDRWSKYMXNNHX-JYXJIEJFSA-N
- Inchi
- InChI=1S/C17H24O4/c1-16-6-3-7-17(2,15(20)21)14(16)9-13(19)11-8-10(18)4-5-12(11)16/h8,12-14,19H,3-7,9H2,1-2H3,(H,20,21)/t12-,13+,14+,16+,17+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.2800
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 74.5900
- Molecular Volume
- 247.6400
- Alogp
- 2.2800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8(14)-podocarpen-13-on-18-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8(14)-podocarpen-13-on-18-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN043225
Etcm Ingredient
8(14)-podocarpen-13-on-18-oic acid
Itcmdb Generated
ITX-INGREDIENT-BC0B42CA556FITX-INGREDIENT-C6EDF94D0E84
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74899
Jx
2.02095
Jy
2.06848
Bic
0.79758
Cic
0.64332
Phi
3.37416
Sic
0.85353
Log D
2.061
Sc 0
21
Sc 1
23
Sc 2
37
Alog P
2.28
Chi 0
15.4138
Chi 1
9.78736
Chi 2
9.97403
Pmi X
109.945
Energy
31.73
Sc 3 C
14
Sc 3 P
53
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])C(=C([H])C(=O)C([H])([H])C2([H])[H])[C@@](O[H])([H])C3([H])[H])[C@]3([H])[C@@](C(O[H])=O)(C([H])([H])[H])C1([H])[H]
Zagreb
120
37 Flag
37
Chi 3 C
2.55458
Chi 3 P
8.6892
Chi V 0
12.763
Chi V 1
7.94618
Chi V 2
7.58798
C Count
17
Kappa 1
15.879
Kappa 2
5.27392
Kappa 3
2.30687
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
78.874
Chi 3 Ch
0
Dipole X
0.56856
Dipole Y
0.24669
Dipole Z
1.37869
Iac Mean
1.3246
Is Chiral
0
Tcm Name
松节
Admet Bbb
-0.655
Chi V 3 C
1.84067
Chi V 3 P
6.51448
Es Sum D O
23.523
Es Sum T N
0
E Adj Equ
308.905
E Adj Mag
459.5
Hba Count
2
Hbd Count
1
Iac Total
59.6074
Jurs Rasa
0.61603
Jurs Rncg
0.23048
Jurs Rncs
8.89029
Jurs Rpcg
0.46944
Jurs Rpcs
1.24721
Jurs Rpsa
0.38396
Jurs Sasa
438.331
Jurs Tasa
270.026
Jurs Tpsa
168.305
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
67.7022
Shadow Xz
54.9888
Shadow Yz
34.8533
Shadow Nu
2.01755
Tcm Name2
马尾松Pinus massoniana
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/马尾松Pinus massoniana/Structure/3D/8(14)-podocarpen-13-on-18-oic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.51159
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
20.2
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9174
Kappa 2 Am
4.75
Kappa 3 Am
2.03069
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
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.631
Es Sum Dss C
0.212
Es Sum S Ch3
4.018
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-319.5
Jurs Dpsa 3
65.177
Jurs Fnsa 1
0.86445
Jurs Fnsa 2
-1.45791
Jurs Fnsa 3
-0.14147
Jurs Fpsa 1
0.13554
Jurs Fpsa 2
0.07635
Jurs Fpsa 3
0.00722
Jurs Pnsa 1
378.916
Jurs Pnsa 2
-639.043
Jurs Pnsa 3
-62.01
Jurs Ppsa 1
59.4154
Jurs Ppsa 3
3.16709
Jurs Wnsa 1
166.09
Jurs Wnsa 2
-280.112
Jurs Wnsa 3
-27.1809
Jurs Wpsa 1
26.0436
Jurs Wpsa 3
1.38823
Num Pi Bonds
0
Tcm Name En
Song jie (pine node)
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
76.232
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
4.318
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.53
Es Sum Sss Nh
0
Es Sum Ssss C
-0.877
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.28
Admet Ext Ppb
4.15451
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
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
24
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.33617
Shadow Xyfrac
0.66355
Shadow Xzfrac
0.63957
Shadow Yzfrac
0.68919
Strain Energy
6.1
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
292.167
Molecular Sasa
462.092
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1705
Shadow Ylength
7.74677
Shadow Zlength
6.52797
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
3
Molecular Savol
398.697
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.31371
Admet Solubility
-3.236
Minimized Energy
25.63
Molecular Weight
292.170
Molecular Volume
247.64
Molecular Weight
292.37
Num Macro Chains
0
Molecular Formula
C17H24O4
Molecular Formula
C17H24O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.248
Admet Ext Hepatotoxic
-5.41567
Admet Unknown Alog P98
0
Molecular Surface Area
305.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.305
Admet Ext Ppb Applicability#Md
9.52447
Fda Maximum Daily Dose (Fdamdd)
0.095
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.94152
Admet Ext Ppb Applicability#Mdpvalue
0.975611
Molecular Fractional Polar Surface Area
0.244
Admet Ext Hepatotoxic Applicability#Md
10.8499
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.790968
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009881
Quantitative Estimate Of Drug Likeness（Qed）
0.806