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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43667
- Core Entity Id
- 86678
- Source Entity Count
- 1
- Preferred Name
- 8-oxo-8,14-seco-abiet-13(15)-en-15-al-18-
- Name En
- Pubchem Id
- 46909880
- Smiles Canonical
- CC(C)=C(C=O)CC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4500
- Inchikey
- JWQFSZPHDJUDSP-JQERWDHBSA-N
- Inchi
- InChI=1S/C20H30O4/c1-13(2)14(12-21)6-7-15-16(22)8-9-17-19(15,3)10-5-11-20(17,4)18(23)24/h12,15,17H,5-11H2,1-4H3,(H,23,24)/t15-,17+,19+,20+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0670
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 71.4400
- Molecular Volume
- 296.6900
- Alogp
- 4.0670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-oxo-8,14-seco-abiet-13(15)-en-15-al-18-
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-oxo-8,14-seco-abiet-13(15)-en-15-al-18-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-oxo-8,14-seco-abiet-13(15)-en-15-al-18-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
8-oxo-8,14-seco-abiet-13(15)-en-15-al-18-oic acid
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012384TCMBANKIN029320
Etcm Ingredient
8-oxo-8,14-seco-abiet-13(15)-en-15-al-18-
Itcmdb Generated
ITX-INGREDIENT-09DF720DD4EDITX-INGREDIENT-150E56ED4873ITX-INGREDIENT-01114ED1C46A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51789
Jx
2.26507
Jy
2.31519
Bic
0.72414
Cic
1.06706
Phi
5.48167
Sic
0.76726
Log D
3.983
Sc 0
24
Sc 1
25
Sc 2
38
Alog P
4.067
Chi 0
18.121
Chi 1
11.1636
Chi 2
10.7233
Pmi X
135.825
Energy
32.75
Sc 3 C
14
Sc 3 P
52
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@](C([H])([H])C([H])([H])\C(\C([H])=O)=C(/C([H])([H])[H])\C([H])([H])[H])([H])C(=O)C([H])([H])C2([H])[H])[C@]2([H])[C@@](C(O[H])=O)(C([H])([H])[H])C1([H])
[H]
Zagreb
126
37 Flag
37
Chi 3 C
2.62982
Chi 3 P
9.1022
Chi V 0
15.3538
Chi V 1
9.04164
Chi V 2
8.37391
C Count
20
Kappa 1
20.3136
Kappa 2
7.70914
Kappa 3
3.75887
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
93.411
Chi 3 Ch
0
Dipole X
-0.33368
Dipole Y
3.46266
Dipole Z
-0.29545
Iac Mean
1.27997
Is Chiral
0
Tcm Name
松花粉 Pinus massoniana
Admet Bbb
-0.047
Chi V 3 C
2.00522
Chi V 3 P
6.81622
Es Sum D O
35.813
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
3
Hbd Count
0
Iac Total
69.1186
Jurs Rasa
0.70311
Jurs Rncg
0.18926
Jurs Rncs
8.27394
Jurs Rpcg
0.41777
Jurs Rpcs
1.31174
Jurs Rpsa
0.29688
Jurs Sasa
525.224
Jurs Tasa
369.294
Jurs Tpsa
155.93
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
87.4998
Shadow Xz
62.1921
Shadow Yz
35.0633
Shadow Nu
2.56891
Tcm Name2
马尾松Pinus massoniana
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/7.止血药(25-26)/3.收敛止血药(9-9)/松花粉 Pinus massoniana/3D/8-oxo-8,14-seco-abiet-13(15)-en-15-al-18-.mol2
Chi V 3 Ch
0
Dipole Mag
3.49122
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
9.793
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.0403
Kappa 2 Am
6.90957
Kappa 3 Am
3.28745
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
0.893
Es Sum Dss C
1.283
Es Sum S Ch3
7.803
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-384.656
Jurs Dpsa 3
64.5861
Jurs Fnsa 1
0.86618
Jurs Fnsa 2
-1.51626
Jurs Fnsa 3
-0.11349
Jurs Fpsa 1
0.13381
Jurs Fpsa 2
0.0847
Jurs Fpsa 3
0.00948
Jurs Pnsa 1
454.94
Jurs Pnsa 2
-796.374
Jurs Pnsa 3
-59.6044
Jurs Ppsa 1
70.2841
Jurs Ppsa 3
4.98169
Jurs Wnsa 1
238.945
Jurs Wnsa 2
-418.275
Jurs Wnsa 3
-31.3057
Jurs Wpsa 1
36.9149
Jurs Wpsa 3
2.6165
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
72.717
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
4.855
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.103
Es Sum Sss Nh
0
Es Sum Ssss C
-1.008
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
4.067
Admet Ext Ppb
3.77601
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
4
Es Count S Ch3
4
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
11
Organic Count
24
Rad Of Gyration
2.89581
Shadow Xyfrac
0.66607
Shadow Xzfrac
0.66418
Shadow Yzfrac
0.68567
Strain Energy
7.13
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
334.214
Molecular Sasa
545.906
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5095
Shadow Ylength
8.47011
Shadow Zlength
6.03737
Level1 Name En
hemostatic medicinal
Level2 Name En
astringent hemostatic medicinal
Admet Bbb Level
2
Molecular Savol
469.207
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.29799
Admet Solubility
-4.772
Minimized Energy
25.62
Molecular Weight
334.210
Molecular Volume
296.69
Molecular Weight
334.45
Num Macro Chains
0
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
132.67
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.656
Admet Ext Hepatotoxic
-8.30351
Admet Unknown Alog P98
0
Molecular Surface Area
381.5
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
4
Molecular Polar Surface Area
71.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.243
Admet Ext Ppb Applicability#Md
8.20361
Fda Maximum Daily Dose (Fdamdd)
0.121
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.10691
Admet Ext Ppb Applicability#Mdpvalue
0.999953
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
11.2831
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.96156
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002423
Quantitative Estimate Of Drug Likeness（Qed）
0.605