ITCMDBv1
IngredientID 9261

Abietic acid

C20H30O2

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Herb: 5Ingredient: 1Reference: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9261
Core Entity Id
13461
Source Entity Count
1
Preferred Name
Abietic acid
Name En
Pubchem Id
10569
Smiles Canonical
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
Molecular Formula
C20H30O2
Molecular Weight
302.4580
Inchikey
RSWGJHLUYNHPMX-ONCXSQPRSA-N
Inchi
InChI=1S/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Isomeric Smiles
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
Cas Id
Ob Score
Mol Logp
5.2062
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.7600
Polar Surface Area
37.2900
Molecular Volume
278.1700
Alogp
5.0930

Names

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

Name
Abietic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Abietic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abietic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abietic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
abietic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-Isopropylpodocarpa-7,13-dien-15-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Isopropylpodocarpa-7,13-dien-15-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
514-10-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
514-10-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7,13-Abietadien-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,13-Abietadien-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Abietate
Role
alias
Source
HERB_v2
Preferred
No
Name
Abietate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3183
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3183
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina abietova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina abietova
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosin Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosin Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Sylvic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Sylvic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Abietic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Abietic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
松香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SONG XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CoIophony
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
松节;丹蔘(鼠尾草)
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);Salvia spp
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
(1R,4Ar,4Br,10As)-7-Isopropyl-1,4A-Dimethyl-2,3,4,4B,5,6,10,10A-Octahydrophenanthrene-1-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,4aR,4bR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,4ar,4br,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4aR,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Epi-abietic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-epi-abieticacid
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

13-Isopropylpodocarpa-7,13-dien-15-oic acid514-10-37,13-Abietadien-18-oic acidAbietateCCRIS 3183Kyselina abietovaRosin AcidSylvic acidl-Abietic acid松香SONG XIANGCoIophony松节;丹蔘(鼠尾草)马尾松Pinus massonianaSong jie (pine node);Salvia spp15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal(1R,4Ar,4Br,10As)-7-Isopropyl-1,4A-Dimethyl-2,3,4,4B,5,6,10,10A-Octahydrophenanthrene-1-Carboxylic Acid(1R,4aR,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid4-Epi-abietic acid4-epi-abieticacid

Cross References

Trusted external identifiers retained for this final record.

Cas
514-10-3
Herb
HBIN014225HBIN003114HBIN010353
Npass
NPC285390
Tcmid
241306816
Tcmsp
MOL008852
Sym Map
SMIT22125SMIT10070
Pub Chem
105691137729770672926973653
Tcmbank
TCMBANKIN041161TCMBANKIN054953TCMBANKIN053058TCMBANKIN025451TCMBANKIN012392
Etcm Ingredient
Abietic acid4-Epi-abietic acid
Itcmdb Generated
ITX-INGREDIENT-1AC8C15DD95DITX-INGREDIENT-8D428558D284ITX-INGREDIENT-966A717C89A1ITX-INGREDIENT-6CE059B1C587ITX-INGREDIENT-EC8CA5F1F49E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.84535
Jx
1.98258
Jy
2.00401
Bic
0.80871
Cic
0.61408
Phi
3.87472
Sic
0.86229
Log D
4.897
Sc 0
22
Sc 1
24
Sc 2
38
Type
Other ingredients
Alog P
5.093
Chi 0
16.121
Chi 1
10.2874
Chi 2
10.3336
In Ch I
InChI=1S/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Mol Wt
302.4579999999999
Pmi X
100.926
Energy
29.75
Sc 3 C
14
Sc 3 P
54
Smiles
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
Zagreb
124
37 Flag
37
Chi 3 C
2.56078
Chi 3 P
8.98091
Chi V 0
14.4849
Chi V 1
8.92723
Chi V 2
8.53961
C Count
20
Kappa 1
16.8438
Kappa 2
5.81717
Kappa 3
2.60631
Mol Log P
5.206200000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
91.214
Chi 3 Ch
0
Dipole X
1.62817
Dipole Y
6.20482
Dipole Z
-0.17942
Iac Mean
1.16879
In Ch Ikey
RSWGJHLUYNHPMX-ONCXSQPRSA-N
Is Chiral
0
Suppress
0
Tcm Name
松香
Admet Bbb
0.817
Chi V 3 C
2.07258
Chi V 3 P
7.06827
Es Sum D O
11.942
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
1
Hbd Count
0
Iac Total
60.7776
Jurs Rasa
0.8272
Jurs Rncg
0.23756
Jurs Rncs
10.3342
Jurs Rpcg
0.82272
Jurs Rpcs
2.58321
Jurs Rpsa
0.17279
Jurs Sasa
478.262
Jurs Tasa
395.62
Jurs Tpsa
82.6423
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
77.9468
Shadow Xz
57.898
Shadow Yz
33.4341
Shadow Nu
2.32176
Tcm Name2
SONG XIANG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/没药/Structures/abietic acid.mol2
Reference
6, 631, 900
Chi V 3 Ch
0
Dipole Mag
6.41739
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
9.829
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.985
Kappa 2 Am
5.33275
Kappa 3 Am
2.34469
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
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
4.803
Es Sum Dss C
2.485
Es Sum S Ch3
8.933
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-471.983
Jurs Dpsa 3
45.1389
Jurs Fnsa 1
0.99343
Jurs Fnsa 2
-1.38549
Jurs Fnsa 3
-0.09265
Jurs Fpsa 1
0.00656
Jurs Fpsa 2
0.00211
Jurs Fpsa 3
0.00173
Jurs Pnsa 1
475.122
Jurs Pnsa 2
-662.626
Jurs Pnsa 3
-44.3085
Jurs Ppsa 1
3.13984
Jurs Ppsa 3
0.83037
Jurs Wnsa 1
227.233
Jurs Wnsa 2
-316.909
Jurs Wnsa 3
-21.1911
Jurs Wpsa 1
1.50166
Jurs Wpsa 3
0.39713
Num Pi Bonds
0
Tcm Name En
CoIophony
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
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
6.413
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.476
Es Sum Sss Nh
0
Es Sum Ssss C
-0.384
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
5.093
Admet Ext Ppb
6.36293
Drug Likeness
0.76
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
2
Es Count Dss C
3
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
30
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.57458
Shadow Xyfrac
0.71509
Shadow Xzfrac
0.65412
Shadow Yzfrac
0.71215
Strain Energy
9.12
Es Count Ss Ch2
6
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
302.225
Molecular Sasa
506.921
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3355
Shadow Ylength
7.6036
Shadow Zlength
6.17437
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
Molecular Savol
433.25
Molecule Weight
302.5
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.19424
Admet Solubility
-5.888
Canonical Smiles
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
Herb Alias Names
514-10-3Sylvic acidAbietatel-Abietic acidRosin Acid7,13-Abietadien-18-oic acidKyselina abietova13-Isopropylpodocarpa-7,13-dien-15-oic acidCCRIS 3183
Minimized Energy
20.63
Molecular Weight
302.220
Molecular Volume
278.17
Molecular Weight
302.5 g/mol
Num Macro Chains
0
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
-5.427
Admet Ext Hepatotoxic
-5.2696
Admet Unknown Alog P98
0
Molecular Surface Area
340.98
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.155
Admet Ext Ppb Applicability#Md
8.19368
Fda Maximum Daily Dose (Fdamdd)
0.923
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.13105
Admet Ext Ppb Applicability#Mdpvalue
0.999955
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
9.39278
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.343712
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.273815
Quantitative Estimate Of Drug Likeness（Qed）
0.760