IngredientID 8570

7-oxodehydroabieticacid

C20H26O3

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8570
Core Entity Id: 12695
Source Entity Count: 1
Preferred Name: 7-oxodehydroabieticacid
Name En
Pubchem Id: 29212
Smiles Canonical: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C
Molecular Formula: C20H26O3
Molecular Weight: 314.4250
Inchikey: MSWJSDLNPCSSNW-MISYRCLQSA-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/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
Isomeric Smiles: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C
Cas Id
Ob Score
Mol Logp: 4.5451
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 2
Drug Likeness: 0.8710
Polar Surface Area: 54.3700
Molecular Volume: 277.8200
Alogp: 4.3970

Names

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

Name

7-oxodehydroabietic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7-oxodehydroabieticacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-oxodehydroabieticacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7-oxodehydroabieticacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-, (1R,4aS,10aR)-

Role

alias

Source

HERB_v2

Preferred

Name

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-, (1R,4aS,10aR)-

Role

alias

Source

itcmdb_public

Preferred

Name

18684-55-4

Role

alias

Source

HERB_v2

Preferred

Name

18684-55-4

Role

alias

Source

itcmdb_public

Preferred

Name

7-Ketodehydroabietic acid

Role

alias

Source

itcmdb_public

Preferred

Name

7-Ketodehydroabietic acid

Role

alias

Source

HERB_v2

Preferred

Name

7-OXODEHYDROABIETIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

7-OXODEHYDROABIETIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

7-oxocallitrisic acid

Role

alias

Source

HERB_v2

Preferred

Name

7-oxocallitrisic acid

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 3216723

Role

alias

Source

HERB_v2

Preferred

Name

BRN 3216723

Role

alias

Source

itcmdb_public

Preferred

Name

I8PNL8FLID

Role

alias

Source

HERB_v2

Preferred

Name

I8PNL8FLID

Role

alias

Source

itcmdb_public

Preferred

Name

Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-7-oxo-

Role

alias

Source

HERB_v2

Preferred

Name

Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-7-oxo-

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-I8PNL8FLID

Role

alias

Source

HERB_v2

Preferred

Name

UNII-I8PNL8FLID

Role

alias

Source

itcmdb_public

Preferred

Name

松节;松花粉 Pinus massoniana

Role

TCM_name

Source

TCMBank

Preferred

Name

马尾松Pinus massoniana

Role

TCM_name2

Source

TCMBank

Preferred

Name

Song jie (pine node);Pinus massoniana

Role

TCM_name_en

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26);7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal;hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13);3.收敛止血药(9-9)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal;astringent hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

7-oxodehydroabietic acid(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-, (1R,4aS,10aR)-18684-55-47-Ketodehydroabietic acid7-oxocallitrisic acidBRN 3216723I8PNL8FLIDPodocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-7-oxo-UNII-I8PNL8FLID松节;松花粉 Pinus massoniana马尾松Pinus massonianaSong jie (pine node);Pinus massoniana15.祛风湿药(23-26);7.止血药(25-26)wind-dampness dispelling medicinal;hemostatic medicinal1.祛风湿散寒药(13-13);3.收敛止血药(9-9)wind-dampness dispelling and cold dispersing medicinal;astringent hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013431

Npass

NPC93287

Tcmid

16296

Pub Chem

29212

Tcmbank

TCMBANKIN000225TCMBANKIN050541

Etcm Ingredient

7-oxodehydroabietic acid

Itcmdb Generated

ITX-INGREDIENT-B5258DBF3EFDITX-INGREDIENT-4D6B4BB3FD6B

Attributes

Merged source attributes and domain-specific metadata.

3.79508

2.13141

2.16694

Bic

0.77342

Cic

0.72847

Phi

3.75283

Sic

0.83896

Log D

4.397

Sc 0

Sc 1

Sc 2

Alog P

4.397

Chi 0

16.9912

Chi 1

10.698

Chi 2

10.873

In Ch I

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/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1

Mol Wt

314.425

Pmi X

128.52

Energy

41.24

Sc 3 C

Sc 3 P

Smiles

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C

Zagreb

130

37 Flag

Chi 3 C

2.7659

Chi 3 P

9.41038

Chi V 0

14.4789

Chi V 1

8.60952

Chi V 2

8.13324

C Count

Kappa 1

17.8112

Kappa 2

6.06374

Kappa 3

2.70852

Mol Log P

4.545100000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Alog P Mr

90.23

Chi 3 Ch

Dipole X

0.32129

Dipole Y

4.44327

Dipole Z

0.4713

Iac Mean

1.2595

In Ch Ikey

MSWJSDLNPCSSNW-MISYRCLQSA-N

Is Chiral

Tcm Name

松节;松花粉 Pinus massoniana

Admet Bbb

0.328

Chi V 3 C

2.00371

Chi V 3 P

6.43448

Es Sum D O

24.698

Es Sum T N

E Adj Equ

344.955

E Adj Mag

505.754

Hba Count

Hbd Count

Iac Total

61.7159

Jurs Rasa

0.74031

Jurs Rncg

0.21791

Jurs Rncs

9.38638

Jurs Rpcg

0.50663

Jurs Rpcs

1.59074

Jurs Rpsa

0.25968

Jurs Sasa

489.049

Jurs Tasa

362.048

Jurs Tpsa

127.001

Num Atoms

Num Bonds

Num Rings

Shadow Xy

80.0474

Shadow Xz

56.5742

Shadow Yz

36.9077

Shadow Nu

2.21544

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/7-oxo-dehydroabietic acid.mol2

Chi V 3 Ch

Dipole Mag

4.47973

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.79

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.3803

Kappa 2 Am

5.26943

Kappa 3 Am

2.28328

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

6.232

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

3.065

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.65

Es Sum S Ch3

8.249

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-435.913

Jurs Dpsa 3

56.7814

Jurs Fnsa 1

0.94567

Jurs Fnsa 2

-1.43776

Jurs Fnsa 3

-0.11158

Jurs Fpsa 1

0.05432

Jurs Fpsa 2

0.02835

Jurs Fpsa 3

0.00453

Jurs Pnsa 1

462.481

Jurs Pnsa 2

-703.132

Jurs Pnsa 3

-54.5633

Jurs Ppsa 1

26.5679

Jurs Ppsa 3

2.21811

Jurs Wnsa 1

226.176

Jurs Wnsa 2

-343.866

Jurs Wnsa 3

-26.6841

Jurs Wpsa 1

12.993

Jurs Wpsa 3

1.08476

Num Pi Bonds

Tcm Name En

Song jie (pine node);Pinus massoniana

Level1 Name

15.祛风湿药(23-26);7.止血药(25-26)

Level2 Name

1.祛风湿散寒药(13-13);3.收敛止血药(9-9)

Admet Psa 2 D

55.417

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

2.875

Es Sum Ss Nh2

Es Sum Sss Ch

0.264

Es Sum Sss Nh

Es Sum Ssss C

-1.027

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.397

Admet Ext Ppb

3.55341

Drug Likeness

0.871

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.68755

Shadow Xyfrac

0.6703

Shadow Xzfrac

0.6191

Shadow Yzfrac

0.6847

Strain Energy

20.57

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

314.188

Molecular Sasa

503.963

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.2284

Shadow Ylength

8.39302

Shadow Zlength

6.42237

Level1 Name En

wind-dampness dispelling medicinal;hemostatic medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal;astringent hemostatic medicinal

Admet Bbb Level

Isomeric Smiles

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C

Molecular Savol

435.981

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.535633

Admet Solubility

-5.455

Canonical Smiles

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C

Herb Alias Names

7-OXODEHYDROABIETIC ACID18684-55-4(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acidI8PNL8FLID1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-, (1R,4aS,10aR)-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-7-oxo-7-Ketodehydroabietic acidUNII-I8PNL8FLIDBRN 32167237-oxocallitrisic acid

Minimized Energy

20.67

Molecular Weight

314.190

Molecular Volume

277.82

Molecular Weight

314.4 g/mol

Num Macro Chains

Molecular Formula

C20H26O3

Molecular Formula

C20H26O3

Molecular Formula

C20H26O3

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

105.831

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.46

Admet Ext Hepatotoxic

-4.43574

Admet Unknown Alog P98

Molecular Surface Area

344.19

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

54.37

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.209

Admet Ext Ppb Applicability#Md

8.75447

Fda Maximum Daily Dose (Fdamdd)

0.176

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.0987

Admet Ext Ppb Applicability#Mdpvalue

0.998963

Molecular Fractional Polar Surface Area

0.157

Admet Ext Hepatotoxic Applicability#Md

9.42664

Admet Ext Cyp2 D6 Applicability#Mdpvalue

2.1e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.260023

Quantitative Estimate Of Drug Likeness（Qed）

0.871