ITCMDBv1
IngredientID 38749

15-hydroxydehydroabietic acid

C20H28O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38749
Core Entity Id
67547
Source Entity Count
1
Preferred Name
15-hydroxydehydroabietic acid
Name En
Pubchem Id
14487943
Smiles Canonical
CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
Molecular Formula
C20H28O3
Molecular Weight
316.4410
Inchikey
ILQLITDRYFHAGM-NSISKUIASA-N
Inchi
InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
Isomeric Smiles
C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
Cas Id
Ob Score
Mol Logp
4.0089
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.8670
Polar Surface Area
57.5300
Molecular Volume
280.5700
Alogp
4.1730

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
15-hydroxy-dehydroabietic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15-hydroxydehydroabietic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15-hydroxydehydroabietic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-hydroxydehydroabietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-1-phenanthrenecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-1-phenanthrenecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-HYDROXYDEHYDROABIETICACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-HYDROXYDEHYDROABIETICACID
Role
alias
Source
HERB_v2
Preferred
No
Name
15-Hydroxydehydroabieta-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-Hydroxydehydroabieta-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
54113-95-0
Role
alias
Source
HERB_v2
Preferred
No
Name
54113-95-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL598566
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL598566
Role
alias
Source
itcmdb_public
Preferred
No
Name
SJT5EC4FM4
Role
alias
Source
HERB_v2
Preferred
No
Name
SJT5EC4FM4
Role
alias
Source
itcmdb_public
Preferred
No
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
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Hydroxydehydroabietic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
hydroxydehydroabietic acid
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

15-hydroxy-dehydroabietic acid(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-1-phenanthrenecarboxylic acid(1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid15-HYDROXYDEHYDROABIETICACID15-Hydroxydehydroabieta-18-oic acid54113-95-0CHEMBL598566SJT5EC4FM4松节马尾松Pinus massonianaSong jie (pine node)15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinalHydroxydehydroabietic Acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001687HBIN029714
Npass
NPC95126
Tcmid
3266234167
Sym Map
SMIT24498
Pub Chem
14487943
Tcmbank
TCMBANKIN027788TCMBANKIN053041TCMBANKIN060123
Etcm Ingredient
15-hydroxy-dehydroabietic acid
Itcmdb Generated
ITX-INGREDIENT-B80112DC2A83ITX-INGREDIENT-7C46C09C3B54ITX-INGREDIENT-9390150456AC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.46857
Jx
2.05847
Jy
2.08923
Bic
0.71399
Cic
1.05498
Phi
3.73258
Sic
0.76678
Log D
4.173
Sc 0
23
Sc 1
25
Sc 2
41
Type
Other ingredients
Alog P
4.173
Chi 0
17.0436
Chi 1
10.588
Chi 2
11.3924
In Ch I
InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
Mol Wt
316.4410000000001
Pmi X
106.665
Energy
42.25
Sc 3 C
17
Sc 3 P
56
Smiles
CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
Zagreb
132
37 Flag
37
Chi 3 C
3.57115
Chi 3 P
9.22229
Chi V 0
14.6476
Chi V 1
8.68563
Chi V 2
8.51584
C Count
20
Kappa 1
17.8112
Kappa 2
5.77156
Kappa 3
2.80612
Mol Log P
4.008900000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
91.124
Chi 3 Ch
0
Dipole X
1.16783
Dipole Y
5.61042
Dipole Z
0.84336
Iac Mean
1.24498
In Ch Ikey
ILQLITDRYFHAGM-NSISKUIASA-N
Is Chiral
0
Suppress
0
Tcm Name
松节
Admet Bbb
0.203
Chi V 3 C
2.35708
Chi V 3 P
6.54831
Es Sum D O
11.937
Es Sum T N
0
E Adj Equ
350.45
E Adj Mag
521.319
Hba Count
1
Hbd Count
0
Iac Total
63.4943
Jurs Rasa
0.74993
Jurs Rncg
0.23479
Jurs Rncs
9.5596
Jurs Rpcg
0.65219
Jurs Rpcs
1.89026
Jurs Rpsa
0.25006
Jurs Sasa
491.471
Jurs Tasa
368.569
Jurs Tpsa
122.902
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
76.8512
Shadow Xz
60.4813
Shadow Yz
35.2847
Shadow Nu
2.17402
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/15-hydroxy-dehydroabietic acid.mol2
Chi V 3 Ch
0
Dipole Mag
5.7924
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
20.081
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6602
Kappa 2 Am
5.15295
Kappa 3 Am
2.45092
Num Hdonors
2
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
6.282
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.529
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.649
Es Sum S Ch3
7.807
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-485.674
Jurs Dpsa 3
56.0928
Jurs Fnsa 1
0.9941
Jurs Fnsa 2
-1.63321
Jurs Fnsa 3
-0.11258
Jurs Fpsa 1
0.00589
Jurs Fpsa 2
0.00239
Jurs Fpsa 3
0.00155
Jurs Pnsa 1
488.573
Jurs Pnsa 2
-802.672
Jurs Pnsa 3
-55.3263
Jurs Ppsa 1
2.89831
Jurs Ppsa 3
0.7665
Jurs Wnsa 1
240.119
Jurs Wnsa 2
-394.49
Jurs Wnsa 3
-27.1913
Jurs Wpsa 1
1.42443
Jurs Wpsa 3
0.37671
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
4.612
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.182
Es Sum Sss Nh
0
Es Sum Ssss C
-1.537
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
4.173
Admet Ext Ppb
0.825216
Drug Likeness
0.867
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.7444
Shadow Xyfrac
0.72222
Shadow Xzfrac
0.64141
Shadow Yzfrac
0.72089
Strain Energy
19.62
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
316.204
Molecular Sasa
506.35
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3177
Shadow Ylength
7.43201
Shadow Zlength
6.58581
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
Molecular Savol
435.667
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.14449
Admet Solubility
-4.755
Canonical Smiles
CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
Herb Alias Names
54113-95-0SJT5EC4FM415-HYDROXYDEHYDROABIETICACID15-Hydroxydehydroabietic-acid15-Hydroxydehydroabieta-18-oic acid(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acidCHEMBL598566(1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-1-phenanthrenecarboxylic acid
Minimized Energy
22.63
Molecular Weight
316.200
Molecular Volume
280.57
Molecular Weight
316.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
2
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.679
Admet Ext Hepatotoxic
-8.24336
Admet Unknown Alog P98
0
Molecular Surface Area
354.06
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
0.226
Admet Ext Ppb Applicability#Md
8.5287
Fda Maximum Daily Dose (Fdamdd)
0.146
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3204
Admet Ext Ppb Applicability#Mdpvalue
0.99968
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
8.05233
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001458
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.871943
Quantitative Estimate Of Drug Likeness（Qed）
0.867