IngredientID 25596

Mansonone g

C15H16O3

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25596
Core Entity Id: 31645
Source Entity Count: 1
Preferred Name: Mansonone g
Name En
Pubchem Id: 608583
Smiles Canonical: CC1=CC2=C(C(=CC(=C2C(C)C)O)C)C(=O)C1=O
Molecular Formula: C15H16O3
Molecular Weight: 244.2900
Inchikey: KAIIHLMDZDKJOC-UHFFFAOYSA-N
Inchi: InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3
Isomeric Smiles: CC1=CC2=C(C(=CC(=C2C(C)C)O)C)C(=O)C1=O
Cas Id
Ob Score
Mol Logp: 2.9927
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.7730
Polar Surface Area: 54.3700
Molecular Volume: 207.5100
Alogp: 3.6320

Names

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

Name

Mansonone G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Mansonone g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mansonone g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

mansonone g

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2-Naphthalenedione, 6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-

Role

alias

Source

HERB_v2

Preferred

Name

1,2-Naphthalenedione, 6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Naphthoquinone, 6-hydroxy-5-isopropyl-3,8-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

1,2-Naphthoquinone, 6-hydroxy-5-isopropyl-3,8-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

6-Hydroxy-5-isopropyl-3,8-dimethyl-[1,2]naphthoquinone

Role

alias

Source

HERB_v2

Preferred

Name

6-Hydroxy-5-isopropyl-3,8-dimethyl-[1,2]naphthoquinone

Role

alias

Source

itcmdb_public

Preferred

Name

6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione

Role

alias

Source

itcmdb_public

Preferred

Name

6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2206793

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2206793

Role

alias

Source

HERB_v2

Preferred

Name

KAIIHLMDZDKJOC-UHFFFAOYSA-

Role

alias

Source

HERB_v2

Preferred

Name

KAIIHLMDZDKJOC-UHFFFAOYSA-

Role

alias

Source

itcmdb_public

Preferred

Name

KAIIHLMDZDKJOC-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

KAIIHLMDZDKJOC-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

Manosonone G

Role

alias

Source

HERB_v2

Preferred

Name

Manosonone G

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL9863854

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9863854

Role

alias

Source

itcmdb_public

Preferred

Name

榔榆皮

Role

TCM_name

Source

TCMBank

Preferred

Name

LANG YU PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese EIm Bark

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,2-Naphthalenedione, 6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-1,2-Naphthoquinone, 6-hydroxy-5-isopropyl-3,8-dimethyl-6-Hydroxy-5-isopropyl-3,8-dimethyl-[1,2]naphthoquinone6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dioneCHEMBL2206793KAIIHLMDZDKJOC-UHFFFAOYSA-KAIIHLMDZDKJOC-UHFFFAOYSA-NManosonone GSCHEMBL9863854榔榆皮LANG YU PIChinese EIm Bark

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034433

Npass

NPC282577

Tcmid

13510

Pub Chem

608583

Tcmbank

TCMBANKIN000810TCMBANKIN056460

Etcm Ingredient

Mansonone G

Itcmdb Generated

ITX-INGREDIENT-1C3786384B06ITX-INGREDIENT-2639C81E867E

Attributes

Merged source attributes and domain-specific metadata.

3.3502

2.82781

2.89203

Bic

0.72142

Cic

0.81971

Phi

2.94861

Sic

0.80342

Log D

3.632

Sc 0

Sc 1

Sc 2

Alog P

3.632

Chi 0

13.6104

Chi 1

8.34111

Chi 2

8.18406

In Ch I

InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3

Mol Wt

244.29

Pmi X

119.666

Energy

37.75

Sc 3 C

Sc 3 P

Smiles

CC1=CC2=C(C(=CC(=C2C(C)C)O)C)C(=O)C1=O

Zagreb

Chi 3 C

1.78364

Chi 3 P

6.79426

Chi V 0

10.9958

Chi V 1

5.97993

Chi V 2

5.05524

Kappa 1

14.41

Kappa 2

5.17479

Kappa 3

2.4

Mol Log P

2.992720000000001

Sc 3 Ch

Alog P Mr

71.448

Chi 3 Ch

Dipole X

-2.52736

Dipole Y

4.93032

Dipole Z

-0.02314

Iac Mean

1.34163

In Ch Ikey

KAIIHLMDZDKJOC-UHFFFAOYSA-N

Is Chiral

Tcm Name

榔榆皮

Admet Bbb

0.092

Chi V 3 C

0.95079

Chi V 3 P

3.31266

Es Sum D O

23.787

Es Sum T N

E Adj Equ

229.559

E Adj Mag

339.763

Hba Count

Hbd Count

Iac Total

45.6155

Jurs Rasa

0.70505

Jurs Rncg

0.28447

Jurs Rncs

10.1194

Jurs Rpcg

0.40564

Jurs Rpcs

3.13518

Jurs Rpsa

0.29494

Jurs Sasa

413.133

Jurs Tasa

291.281

Jurs Tpsa

121.852

Num Atoms

Num Bonds

Num Rings

Shadow Xy

73.1125

Shadow Xz

34.0223

Shadow Yz

30.2081

Shadow Nu

2.81745

Tcm Name2

LANG YU PI

V Adj Equ

168.967

V Adj Mag

199.421

Mol2 Path

/TCM_database/2003_3d_all/5194.mol2

Reference

6660

Chi V 3 Ch

Dipole Mag

5.5404

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.03

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.7101

Kappa 2 Am

4.17582

Kappa 3 Am

1.84201

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

1.563

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.703

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.709

Es Sum Dss C

-0.491

Es Sum S Ch3

7.276

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-349.37

Jurs Dpsa 3

49.0749

Jurs Fnsa 1

0.92282

Jurs Fnsa 2

-1.16976

Jurs Fnsa 3

-0.10887

Jurs Fpsa 1

0.07717

Jurs Fpsa 2

0.04442

Jurs Fpsa 3

0.00992

Jurs Pnsa 1

381.251

Jurs Pnsa 2

-483.265

Jurs Pnsa 3

-44.9737

Jurs Ppsa 1

31.8815

Jurs Ppsa 3

4.1012

Jurs Wnsa 1

157.507

Jurs Wnsa 2

-199.653

Jurs Wnsa 3

-18.5801

Jurs Wpsa 1

13.1713

Jurs Wpsa 3

1.69434

Num Pi Bonds

Tcm Name En

Chinese EIm Bark

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

Es Sum Ss Nh2

Es Sum Sss Ch

0.087

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.632

Admet Ext Ppb

2.28506

Drug Likeness

0.773

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

2.24303

Shadow Xyfrac

0.65614

Shadow Xzfrac

0.75187

Shadow Yzfrac

0.7638

Strain Energy

37.06

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

244.11

Molecular Sasa

422.56

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.2911

Shadow Ylength

9.86866

Shadow Zlength

4.00755

Admet Bbb Level

Isomeric Smiles

CC1=CC2=C(C(=CC(=C2C(C)C)O)C)C(=O)C1=O

Molecular Savol

371.722

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.67215

Admet Solubility

-4.361

Canonical Smiles

CC1=CC2=C(C(=CC(=C2C(C)C)O)C)C(=O)C1=O

Herb Alias Names

1,2-Naphthalenedione, 6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dioneManosonone GSCHEMBL9863854CHEMBL2206793KAIIHLMDZDKJOC-UHFFFAOYSA-1,2-Naphthoquinone, 6-hydroxy-5-isopropyl-3,8-dimethyl-KAIIHLMDZDKJOC-UHFFFAOYSA-N6-Hydroxy-5-isopropyl-3,8-dimethyl-[1,2]naphthoquinone

Minimized Energy

0.69

Molecular Weight

244.110

Molecular Volume

207.51

Molecular Weight

244.28 g/mol

Num Macro Chains

Molecular Formula

C15H16O3

Molecular Formula

C15H16O3

Molecular Formula

C15H16O3

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

-3.711

Admet Ext Hepatotoxic

-0.316553

Admet Unknown Alog P98

Molecular Surface Area

264.9

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

0.25

Admet Ext Ppb Applicability#Md

10.2921

Fda Maximum Daily Dose (Fdamdd)

0.944

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.1368

Admet Ext Ppb Applicability#Mdpvalue

0.818503

Molecular Fractional Polar Surface Area

0.205

Admet Ext Hepatotoxic Applicability#Md

9.46372

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00022

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.245375

Quantitative Estimate Of Drug Likeness（Qed）

0.671