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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40405
- Core Entity Id
- 83416
- Source Entity Count
- 1
- Preferred Name
- 7bhydroxypodocarpen-8(14)-en-13-on-18-oic acid
- Name En
- Pubchem Id
- 46909884
- 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-AZGDMVHKSA-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
- 245.9300
- Alogp
- 2.2800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7bhydroxypodocarpen-8(14)-en-13-on-18-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7bhydroxypodocarpen-8(14)-en-13-on-18-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
松花粉 Pinus massoniana
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pinus massoniana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.收敛止血药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
astringent hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
7beta-hydroxypodocarpen-8(14)-en-13-on-18-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
松节
Role
TCM_name
Source
TCMBank
Preferred
No
Name
马尾松Pinus massoniana
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Song jie (pine node)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
松花粉 Pinus massonianaPinus massoniana7.止血药(25-26)hemostatic medicinal3.收敛止血药(9-9)astringent hemostatic medicinal7beta-hydroxypodocarpen-8(14)-en-13-on-18-oic acid松节马尾松Pinus massonianaSong jie (pine node)
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000923TCMBANKIN005045
Etcm Ingredient
7bhydroxypodocarpen-8(14)-en-13-on-18-oic acid7beta-hydroxypodocarpen-8(14)-en-13-on-18-oic acid
Itcmdb Generated
ITX-INGREDIENT-8CA123D69581ITX-INGREDIENT-C8B3E0AF6201ITX-INGREDIENT-7AF2BBEAECC2ITX-INGREDIENT-A25D205FDCB9
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
117.936
Energy
30.78
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
1.70933
Dipole Y
0.53756
Dipole Z
-0.35392
Iac Mean
1.3246
Is Chiral
0
Tcm Name
松花粉 Pinus massoniana
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
0.60014
Jurs Rncg
0.23048
Jurs Rncs
10.2732
Jurs Rpcg
0.46944
Jurs Rpcs
1.36059
Jurs Rpsa
0.39985
Jurs Sasa
441.885
Jurs Tasa
265.196
Jurs Tpsa
176.689
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
71.4485
Shadow Xz
51.8011
Shadow Yz
34.9572
Shadow Nu
2.15439
Tcm Name2
马尾松Pinus massoniana
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/7.止血药(25-26)/3.收敛止血药(9-9)/松花粉 Pinus massoniana/3D/7bhydroxypodocarpen-8(14)-en-13-on-18-oic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.82648
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
-326.436
Jurs Dpsa 3
67.9863
Jurs Fnsa 1
0.86936
Jurs Fnsa 2
-1.4662
Jurs Fnsa 3
-0.14677
Jurs Fpsa 1
0.13063
Jurs Fpsa 2
0.07359
Jurs Fpsa 3
0.00709
Jurs Pnsa 1
384.16
Jurs Pnsa 2
-647.889
Jurs Pnsa 3
-64.8516
Jurs Ppsa 1
57.7248
Jurs Ppsa 3
3.13473
Jurs Wnsa 1
169.755
Jurs Wnsa 2
-286.292
Jurs Wnsa 3
-28.657
Jurs Wpsa 1
25.5077
Jurs Wpsa 3
1.38519
Num Pi Bonds
0
Tcm Name En
Pinus massoniana
Level1 Name
7.止血药(25-26)
Level2 Name
3.收敛止血药(9-9)
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
2.36805
Shadow Xyfrac
0.63154
Shadow Xzfrac
0.64662
Shadow Yzfrac
0.66568
Strain Energy
5.8
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
13.1373
Shadow Ylength
8.61163
Shadow Zlength
6.09789
Level1 Name En
hemostatic medicinal
Level2 Name En
astringent hemostatic 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
24.98
Molecular Weight
292.170
Molecular Volume
245.93
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