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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41687
- Core Entity Id
- 84698
- Source Entity Count
- 1
- Preferred Name
- 7beta-hydroxy-dehydroabietic acid
- Name En
- Pubchem Id
- 13370052
- Smiles Canonical
- CC(C)c1ccc2c(c1)[C@@H](O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
- Molecular Formula
- C20H28O3
- Molecular Weight
- 316.4350
- Inchikey
- GPFVBJYXFRIOFB-ONCXSQPRSA-N
- Inchi
- InChI=1S/C20H28O3/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/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17+,19+,20+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.2870
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 57.5300
- Molecular Volume
- 277.8200
- Alogp
- 4.2870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7beta-hydroxy-dehydroabietic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7beta-hydroxy-dehydroabietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7b-hydroxy-dehydroabietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
7b-hydroxy-dehydroabietic acid
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN005345TCMBANKIN032253
Etcm Ingredient
7beta-hydroxy-dehydroabietic acid
Itcmdb Generated
ITX-INGREDIENT-59A3B5F3537CITX-INGREDIENT-87F0C6FAFADCITX-INGREDIENT-AE852C152C31
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84922
Jx
2.11169
Jy
2.14614
Bic
0.79235
Cic
0.67433
Phi
3.92741
Sic
0.85092
Log D
4.287
Sc 0
23
Sc 1
25
Sc 2
40
Alog P
4.287
Chi 0
16.9912
Chi 1
10.698
Chi 2
10.873
Pmi X
125.773
Energy
41.31
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([H])(C([H])([H])[H])C([H])([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
14.5952
Chi V 1
8.75696
Chi V 2
8.29911
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
90.959
Chi 3 Ch
0
Dipole X
2.29703
Dipole Y
6.12763
Dipole Z
-0.23397
Iac Mean
1.24498
Is Chiral
0
Tcm Name
松节
Admet Bbb
0.239
Chi V 3 C
2.03399
Chi V 3 P
6.59452
Es Sum D O
11.953
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
1
Hbd Count
1
Iac Total
63.4943
Jurs Rasa
0.73948
Jurs Rncg
0.23338
Jurs Rncs
10.4024
Jurs Rpcg
0.65923
Jurs Rpcs
1.75145
Jurs Rpsa
0.26051
Jurs Sasa
488.94
Jurs Tasa
361.565
Jurs Tpsa
127.375
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
80.5589
Shadow Xz
56.823
Shadow Yz
35.8201
Shadow Nu
2.28581
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-dehydroabietic acid.mol2
Chi V 3 Ch
0
Dipole Mag
6.5482
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
20.562
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6602
Kappa 2 Am
5.42192
Kappa 3 Am
2.36388
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
6.433
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.42
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.72
Es Sum S Ch3
8.391
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-460.44
Jurs Dpsa 3
60.7933
Jurs Fnsa 1
0.97085
Jurs Fnsa 2
-1.61565
Jurs Fnsa 3
-0.12102
Jurs Fpsa 1
0.02914
Jurs Fpsa 2
0.01169
Jurs Fpsa 3
0.00332
Jurs Pnsa 1
474.69
Jurs Pnsa 2
-789.952
Jurs Pnsa 3
-59.1677
Jurs Ppsa 1
14.25
Jurs Ppsa 3
1.62554
Jurs Wnsa 1
232.095
Jurs Wnsa 2
-386.239
Jurs Wnsa 3
-28.9295
Jurs Wpsa 1
6.96741
Jurs Wpsa 3
0.79479
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
3.181
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.153
Es Sum Sss Nh
0
Es Sum Ssss C
-0.905
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
4.287
Admet Ext Ppb
0.555511
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
28
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.65092
Shadow Xyfrac
0.66569
Shadow Xzfrac
0.62977
Shadow Yzfrac
0.67659
Strain Energy
19.35
Es Count Ss Ch2
4
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
316.204
Molecular Sasa
508.596
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3612
Shadow Ylength
8.42648
Shadow Zlength
6.28273
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
1
Molecular Savol
437.763
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.735495
Admet Solubility
-4.804
Minimized Energy
21.96
Molecular Weight
316.200
Molecular Volume
277.82
Molecular Weight
316.435
Num Macro Chains
0
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
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
-5.379
Admet Ext Hepatotoxic
-6.16913
Admet Unknown Alog P98
0
Molecular Surface Area
347.84
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
0.225
Admet Ext Ppb Applicability#Md
7.77486
Fda Maximum Daily Dose (Fdamdd)
0.947
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9357
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
7.8758
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003385
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.915631
Quantitative Estimate Of Drug Likeness（Qed）
0.850