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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45700
- Core Entity Id
- 88711
- Source Entity Count
- 1
- Preferred Name
- 7beta-hydroxy-15-en-dehydroabietic acid
- Name En
- Pubchem Id
- 162869789
- Smiles Canonical
- C=C(C)c1ccc2c(c1)[C@@H](O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
- Molecular Formula
- C20H26O3
- Molecular Weight
- 314.4190
- Inchikey
- AXKQOCLPWRXCRI-ONCXSQPRSA-N
- Inchi
- InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,16-17,21H,1,5,8-9,11H2,2-4H3,(H,22,23)/t16-,17+,19+,20+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0910
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 57.5300
- Molecular Volume
- 276.1100
- Alogp
- 4.0910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7beta-hydroxy-15-en-dehydroabietic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7beta-hydroxy-15-en-dehydroabietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7b-hydroxy-15-en-dehydroabietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
7b-hydroxy-15-en-dehydroabietic acid
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN019230TCMBANKIN004661
Etcm Ingredient
7beta-hydroxy-15-en-dehydroabietic acid
Itcmdb Generated
ITX-INGREDIENT-324D69C56F1DITX-INGREDIENT-5A59E1B832B5ITX-INGREDIENT-101BD2246B8C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74095
Jx
2.12969
Jy
2.16434
Bic
0.76238
Cic
0.7826
Phi
3.77066
Sic
0.82699
Log D
4.091
Sc 0
23
Sc 1
25
Sc 2
40
Alog P
4.091
Chi 0
16.9912
Chi 1
10.698
Chi 2
10.873
Pmi X
125.181
Energy
40.66
Sc 3 C
15
Sc 3 P
57
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(c(c([H])c([H])c(C(C([H])([H])[H])=C([H])[H])c2[H])c2[C@@]([H])(O[H])C3([H])[H])[C@]3([H])[C@@](C(O[H])=O)(C([H])([H])[H])C1([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.7659
Chi 3 P
9.41038
Chi V 0
14.225
Chi V 1
8.41714
Chi V 2
7.88008
C Count
20
Kappa 1
17.8112
Kappa 2
6.06374
Kappa 3
2.70852
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
90.736
Chi 3 Ch
0
Dipole X
2.30573
Dipole Y
6.467
Dipole Z
-0.27675
Iac Mean
1.2595
Is Chiral
0
Tcm Name
松节
Admet Bbb
0.178
Chi V 3 C
1.9092
Chi V 3 P
6.39659
Es Sum D O
11.942
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
1
Hbd Count
1
Iac Total
61.7159
Jurs Rasa
0.73868
Jurs Rncg
0.23112
Jurs Rncs
10.302
Jurs Rpcg
0.65921
Jurs Rpcs
1.59218
Jurs Rpsa
0.26131
Jurs Sasa
488.161
Jurs Tasa
360.599
Jurs Tpsa
127.562
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
80.4674
Shadow Xz
56.4795
Shadow Yz
36.2302
Shadow Nu
2.26072
Tcm Name2
马尾松Pinus massoniana
V Adj Equ
238.776
V Adj Mag
282.193
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/7beta-hydroxy-15-en-dehydroabietic acid.mol2
Chi V 3 Ch
0
Dipole Mag
6.87132
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
20.521
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4093
Kappa 2 Am
5.28514
Kappa 3 Am
2.29156
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
1
Es Count T N
0
Es Sum Aa Ch
6.173
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.124
Es Sum Aas N
0
Es Sum D Ch2
3.985
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.244
Es Sum S Ch3
6.004
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-460.627
Jurs Dpsa 3
61.8134
Jurs Fnsa 1
0.97179
Jurs Fnsa 2
-1.63298
Jurs Fnsa 3
-0.12347
Jurs Fpsa 1
0.0282
Jurs Fpsa 2
0.01131
Jurs Fpsa 3
0.00315
Jurs Pnsa 1
474.394
Jurs Pnsa 2
-797.152
Jurs Pnsa 3
-60.2708
Jurs Ppsa 1
13.767
Jurs Ppsa 3
1.54257
Jurs Wnsa 1
231.58
Jurs Wnsa 2
-389.138
Jurs Wnsa 3
-29.4218
Jurs Wpsa 1
6.7205
Jurs Wpsa 3
0.75302
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
58.931
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
3.097
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.641
Es Sum Sss Nh
0
Es Sum Ssss C
-0.953
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
4.091
Admet Ext Ppb
1.50281
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
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
26
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.69537
Shadow Xyfrac
0.66828
Shadow Xzfrac
0.62239
Shadow Yzfrac
0.68023
Strain Energy
19.01
Es Count Ss Ch2
4
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
314.188
Molecular Sasa
503.324
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3231
Shadow Ylength
8.40668
Shadow Zlength
6.33561
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
1
Molecular Savol
435.454
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.718778
Admet Solubility
-4.635
Minimized Energy
21.65
Molecular Weight
314.190
Molecular Volume
276.11
Molecular Weight
314.419
Num Macro Chains
0
Molecular Formula
C20H26O3
Molecular Formula
C20H26O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.183
Admet Ext Hepatotoxic
-6.34544
Admet Unknown Alog P98
0
Molecular Surface Area
343.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
9.60618
Fda Maximum Daily Dose (Fdamdd)
0.944
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5747
Admet Ext Ppb Applicability#Mdpvalue
0.968243
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
9.47039
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007206
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.24279
Quantitative Estimate Of Drug Likeness（Qed）
0.855