ITCMDBv1
IngredientID 16409

Dehydroabietic acid

C20H28O2

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Herb: 12Ingredient: 1Target: 16Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16409
Core Entity Id
21408
Source Entity Count
1
Preferred Name
Dehydroabietic acid
Name En
Pubchem Id
10017708
Smiles Canonical
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
Molecular Formula
C20H28O2
Molecular Weight
300.4420
Inchikey
NFWKVWVWBFBAOV-DFQSSKMNSA-N
Inchi
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19+,20+/m0/s1
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C
Cas Id
Ob Score
14.9279
Mol Logp
4.9049
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.8430
Polar Surface Area
37.2900
Molecular Volume
272.6800
Alogp
5.3890

Names

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

Name
Dehydroabietic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Epidehydroabietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Epidehydroabietic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-epidehydroabieticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-epidehydroabieticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydroabietic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydroabietic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroabietic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydroabietic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydroabietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
假地枫皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
没药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
雷公藤;松花粉;松节;西安麦香茶菜;显脉香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA DI FENG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LEI GONG TENG;马尾松Pinus massoniana; XIAN MAI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Threewingnut; Pinus massoniana; Song jie (pine node); Veined Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Jiadifengpi Anisetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
MO YAO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Dehydroabietic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Dehydroabietic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aS,10aS)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aS,10aS)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1231-75-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1231-75-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Isopropylpodocarpa-8,11,13-trien-15-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Isopropylpodocarpa-8,11,13-trien-15-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1740-19-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1740-19-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ISODEHYDROABIETINSAEURE
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ISODEHYDROABIETINSAEURE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abieta-8,11,13-trien-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abieta-8,11,13-trien-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Abietic acid, dehydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abietic acid, dehydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
C20H28O2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C20H28O2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40427737
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40427737
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroabietate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroabietate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 2952
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 2952
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9712221
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9712221
Role
alias
Source
itcmdb_public
Preferred
No
Name
dehydroabietic acid
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-Epidehydroabietic acid4-epidehydroabieticacid假地枫皮没药雷公藤;松花粉;松节;西安麦香茶菜;显脉香茶菜JIA DI FENG PILEI GONG TENG;马尾松Pinus massoniana; XIAN MAI XIANG CHA CAICommon Threewingnut; Pinus massoniana; Song jie (pine node); Veined RabdosiaJiadifengpi AnisetreeMO YAO(+)-Dehydroabietic acid(-)-Dehydroabietic acid(1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid(1R,4aS,10aS)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aS)-1231-75-013-Isopropylpodocarpa-8,11,13-trien-15-oic acid1740-19-85-ISODEHYDROABIETINSAEUREAbieta-8,11,13-trien-18-oic acidAbietic acid, dehydro-C20H28O2DTXSID40427737DehydroabietateNSC 2952SCHEMBL97122218.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
1740-19-8
Herb
HBIN010360HBIN022965
Npass
NPC189078NPC83924
Tcmid
241573400748726886
Tcmsp
MOL003782
Sym Map
SMIT00955
Pub Chem
100177081201531156185316430707503094391
Tcmbank
TCMBANKIN005705TCMBANKIN007244TCMBANKIN054768
Etcm Ingredient
(+)-Dehydroabietic acid4-Epidehydroabietic acidDehydroabietic acid
Itcmdb Generated
ITX-INGREDIENT-101FDA7A0681ITX-INGREDIENT-5DC88FC44563ITX-INGREDIENT-5F5188BD7AF6ITX-INGREDIENT-BE0F855645D2ITX-INGREDIENT-C9536C9199CBITX-INGREDIENT-CE34936BFFCD

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75444
Jx
2.05976
Jy
2.08144
Bic
0.78097
Cic
0.70499
Phi
3.71484
Sic
0.84191
Log D
5.389
Sc 0
22
Sc 1
24
Sc 2
38
Type
Other ingredients
Alog P
5.389
Chi 0
16.121
Chi 1
10.2874
Chi 2
10.3336
In Ch I
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19+,20+/m0/s1InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
Mol Wt
300.442
Pmi X
101.476101.484
Energy
41.9445.28
Sc 3 C
14
Sc 3 P
54
Smiles
C1([H])([H])C([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])c2C([H])([H])C3([H])[H])[C@]3([H])[C@]1(C([H])([H])[H])C(=O)O[H]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])c2C([H])([H])C3([H])[H])[C@]3([H])[C@@](C(O[H])=O)(C([H])([H])[H])C1([H])[H]
Zagreb
124
37 Flag
37
Chi 3 C
2.56078
Chi 3 P
8.98091
Chi V 0
14.2777
Chi V 1
8.65539
Chi V 2
8.15618
C Count
20
Kappa 1
16.8438
Kappa 2
5.81717
Kappa 3
2.60631
Mol Log P
4.904900000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.444
Chi 3 Ch
0
Dipole X
1.39296.01025
Dipole Y
1.862346.13315
Dipole Z
-0.08964-0.09619
Iac Mean
1.18296
In Ch Ikey
NFWKVWVWBFBAOV-DFQSSKMNSA-NNFWKVWVWBFBAOV-MISYRCLQSA-N
Is Chiral
0
Ob Score
14.927944114.928
Suppress
0
Tcm Name
假地枫皮没药雷公藤;松花粉;松节;西安麦香茶菜;显脉香茶菜
Admet Bbb
0.909
Chi V 3 C
1.96143
Chi V 3 P
6.53258
Es Sum D O
11.928
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
1
Hbd Count
0
Iac Total
59.1483
Jurs Rasa
0.822310.82751
Jurs Rncg
0.24254
Jurs Rncs
10.447210.6551
Jurs Rpcg
0.82268
Jurs Rpcs
2.38442.5831
Jurs Rpsa
0.172480.17768
Jurs Sasa
469.941478.96
Jurs Tasa
386.442396.344
Jurs Tpsa
82.61583.4994
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
76.931376.9924
Shadow Xz
57.578857.5869
Shadow Yz
34.434.4062
Shadow Nu
2.21922.21928
Tcm Name2
JIA DI FENG PILEI GONG TENG;马尾松Pinus massoniana; XIAN MAI XIANG CHA CAI
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2038.mol2/TCM_database/2007_3d_all/06887.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/没药/Structures/dehydroabietic acid.mol2
Reference
4560900
Chi V 3 Ch
0
Dipole Mag
6.290076.29281
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
9.815
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7346
Kappa 2 Am
5.19407
Kappa 3 Am
2.27075
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
6.919
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.275
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.606
Es Sum S Ch3
8.754
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-463.662-473.163
Jurs Dpsa 3
44.346944.5403
Jurs Fnsa 1
0.993310.99394
Jurs Fnsa 2
-1.35685-1.35771
Jurs Fnsa 3
-0.0914-0.0926
Jurs Fpsa 1
0.006050.00668
Jurs Fpsa 2
0.001940.00214
Jurs Fpsa 3
0.00160.00176
Jurs Pnsa 1
466.802476.061
Jurs Pnsa 2
-637.636-650.285
Jurs Pnsa 3
-43.5166-43.7738
Jurs Ppsa 1
2.898313.13984
Jurs Ppsa 3
0.76650.83037
Jurs Wnsa 1
219.369228.014
Jurs Wnsa 2
-299.652-311.46
Jurs Wnsa 3
-20.4502-20.9659
Jurs Wpsa 1
1.388171.47554
Jurs Wpsa 3
0.367120.39022
Num Pi Bonds
0
Tcm Name En
Common Threewingnut; Pinus massoniana; Song jie (pine node); Veined RabdosiaJiadifengpi AnisetreeMO YAO
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
38.116
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
4.99
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.8
Es Sum Sss Nh
0
Es Sum Ssss C
-0.546
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
5.389
Admet Ext Ppb
2.84134
Drug Likeness
0.843
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
1
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.605362.60544
Shadow Xyfrac
0.721490.72222
Shadow Xzfrac
0.62205
Shadow Yzfrac
0.7161
Strain Energy
20.0220.81
Es Count Ss Ch2
5
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
300.209
Molecular Sasa
503.369
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.332314.3336
Shadow Ylength
7.438087.43904
Shadow Zlength
6.45836.45864
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)CCC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)C(=O)O)C
Molecular Savol
432.494
Molecule Weight
300.48
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.78823
Admet Solubility
-6.147
Canonical Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C
Herb Alias Names
1231-75-0(1R,4aS,10aS)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid(+)-Dehydroabietic acid(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aS)-C20H28O2(1R,4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACIDSCHEMBL97122215-ISODEHYDROABIETINSAEUREDTXSID40427737
Minimized Energy
21.9224.47
Molecular Weight
300.210
Molecular Volume
272.68275.08
Molecular Weight
300.435
Molecule Formula
C20H28O2
Num Macro Chains
0
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.316
Admet Ext Hepatotoxic
-6.33744
Admet Unknown Alog P98
0
Molecular Surface Area
336.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
8.4002
Fda Maximum Daily Dose (Fdamdd)
0.1070.1540.316
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1229
Admet Ext Ppb Applicability#Mdpvalue
0.999845
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
7.34377
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002257
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.983002
Quantitative Estimate Of Drug Likeness（Qed）
0.843