IngredientID 32087

(s)-peucedanol

C14H16O5

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32087
Core Entity Id: 38854
Source Entity Count: 1
Preferred Name: (s)-peucedanol
Name En
Pubchem Id: 15296614
Smiles Canonical: CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O
Molecular Formula: C14H16O5
Molecular Weight: 264.2770
Inchikey: WRTWKAQFZYXAEJ-GFCCVEGCSA-N
Inchi: InChI=1S/C14H16O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,12,15-16,18H,6H2,1-2H3/t12-/m1/s1
Isomeric Smiles: CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O
Cas Id
Ob Score
Mol Logp: 1.1729
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.7240
Polar Surface Area: 86.9900
Molecular Volume: 211.6300
Alogp: 1.4460

Names

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

Name

(R)-Peucedanol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(S)-Peucedanol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(r)-peucedanol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(r)-peucedanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(s)-peucedanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(s)-peucedanol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

滨海前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

芸香科

Role

TCM_name

Source

TCMBank

Preferred

Name

BIN HAI QIAN HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Evodia belahe (Rutaceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japan Hogfennel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Peusedanol

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Peusedanol

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-Peucedanol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-Peucedanol

Role

alias

Source

itcmdb_public

Preferred

Name

20516-23-8

Role

alias

Source

HERB_v2

Preferred

Name

20516-23-8

Role

alias

Source

itcmdb_public

Preferred

Name

6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-hydroxychromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-hydroxychromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037514774

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037514774

Role

alias

Source

itcmdb_public

Preferred

Name

C14H16O5

Role

alias

Source

HERB_v2

Preferred

Name

C14H16O5

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N6063

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N6063

Role

alias

Source

HERB_v2

Preferred

Name

MS-23728

Role

alias

Source

HERB_v2

Preferred

Name

MS-23728

Role

alias

Source

itcmdb_public

Preferred

Name

Peucedanol

Role

alias

Source

HERB_v2

Preferred

Name

Peucedanol

Role

alias

Source

itcmdb_public

Preferred

Name

peucedanol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

独活

Role

TCM_name

Source

TCMBank

Preferred

Name

Angelica pubescens

Role

TCM_name_en

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(R)-Peucedanol滨海前胡芸香科BIN HAI QIAN HUEvodia belahe (Rutaceae)Japan Hogfennel(+)-Peusedanol20516-23-86-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-hydroxychromen-2-oneAKOS037514774C14H16O5HY-N6063MS-23728Peucedanol独活Angelica pubescens15.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

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042499HBIN044496

Npass

NPC303117NPC85624

Tcmid

1701817019

Pub Chem

15296614

Tcmbank

TCMBANKIN036982TCMBANKIN039961TCMBANKIN034169

Etcm Ingredient

peucedanol

Itcmdb Generated

ITX-INGREDIENT-AFBFA1D5B87EITX-INGREDIENT-B883F4A9C675

Attributes

Merged source attributes and domain-specific metadata.

3.51108

2.22605

2.32403

Bic

0.75607

Cic

0.73684

Phi

3.55542

Sic

0.82654

Log D

0.772

Sc 0

Sc 1

Sc 2

Alog P

1.446

Chi 0

14.2067

Chi 1

8.76987

Chi 2

9.14992

In Ch I

InChI=1S/C14H16O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,12,15-16,18H,6H2,1-2H3/t12-/m1/s1

Mol Wt

264.277

Pmi X

87.0181

Energy

17.19

Sc 3 C

Sc 3 P

Smiles

C1([H])=C([H])C(=O)Oc(c([H])c(O[H])c(C([H])([H])[C@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])O[H])c2[H])c12

Zagreb

100

37 Flag

Chi 3 C

2.59452

Chi 3 P

6.62151

Chi V 0

10.752

Chi V 1

5.93364

Chi V 2

5.14676

C Count

Kappa 1

15.39

Kappa 2

5.78

Kappa 3

3.76163

Mol Log P

1.1729

N Count

O Count

P Count

Sc 3 Ch

S Count

Alog P Mr

69.906

Chi 3 Ch

Dipole X

-3.16511

Dipole Y

-7.78952

Dipole Z

2.0681

Iac Mean

1.44606

In Ch Ikey

WRTWKAQFZYXAEJ-GFCCVEGCSA-N

Is Chiral

Tcm Name

滨海前胡芸香科

Admet Bbb

-1.11

Chi V 3 C

1.21875

Chi V 3 P

3.04932

Es Sum D O

11.067

Es Sum T N

E Adj Equ

243.936

E Adj Mag

354.413

Hba Count

Hbd Count

Iac Total

50.6123

Jurs Rasa

0.56799

Jurs Rncg

0.21094

Jurs Rncs

6.19289

Jurs Rpcg

0.44264

Jurs Rpcs

4.1695

Jurs Rpsa

0.432

Jurs Sasa

437.983

Jurs Tasa

248.772

Jurs Tpsa

189.211

Num Atoms

Num Bonds

Num Rings

Shadow Xy

70.0133

Shadow Xz

46.6642

Shadow Yz

30.0999

Shadow Nu

2.44818

Tcm Name2

BIN HAI QIAN HUEvodia belahe (Rutaceae)

V Adj Equ

181.343

V Adj Mag

212.877

Mol2 Path

/TCM_database/2007_3d_all/17032.mol2/TCM_database/2007_3d_all/17033.mol2

Reference

15211521, 3189

Chi V 3 Ch

Dipole Mag

8.65861

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

29.401

Es Sum Ss O

4.942

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.8914

Kappa 2 Am

4.86294

Kappa 3 Am

3.07835

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

2.963

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.336

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.871

Es Sum Dss C

-0.49

Es Sum S Ch3

2.989

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-279.542

Jurs Dpsa 3

70.5681

Jurs Fnsa 1

0.81912

Jurs Fnsa 2

-1.5136

Jurs Fnsa 3

-0.14976

Jurs Fpsa 1

0.18087

Jurs Fpsa 2

0.11868

Jurs Fpsa 3

0.01136

Jurs Pnsa 1

358.762

Jurs Pnsa 2

-662.929

Jurs Pnsa 3

-65.5909

Jurs Ppsa 1

79.2206

Jurs Ppsa 3

4.97726

Jurs Wnsa 1

157.132

Jurs Wnsa 2

-290.351

Jurs Wnsa 3

-28.7277

Jurs Wpsa 1

34.6972

Jurs Wpsa 3

2.17995

Num Pi Bonds

Tcm Name En

Japan Hogfennel

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Admet Psa 2 D

88.677

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

0.101

Es Sum Ss Nh2

Es Sum Sss Ch

-1.008

Es Sum Sss Nh

Es Sum Ssss C

-1.26

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.446

Admet Ext Ppb

-3.09421

Drug Likeness

0.724

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

3.04313

Shadow Xyfrac

0.62289

Shadow Xzfrac

0.61869

Shadow Yzfrac

0.65561

Strain Energy

18.95

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

264.1

Molecular Sasa

434.905

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.5886

Shadow Ylength

8.27156

Shadow Zlength

5.55047

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Admet Bbb Level

Isomeric Smiles

CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O

Molecular Savol

383.147

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.85032

Admet Solubility

-1.757

Canonical Smiles

CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O

Herb Alias Names

(+)-Peusedanol20516-23-8Peucedanol(+)-Peucedanol6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-hydroxychromen-2-oneC14H16O5HY-N6063AKOS037514774MS-23728

Minimized Energy

-1.76

Molecular Weight

278.120

Molecular Volume

211.63

Molecular Weight

264.274

Num Macro Chains

Molecular Formula

C15H18O5

Molecular Formula

C14H16O5

Molecular Formula

C14H16O5

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

156.026

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.388

Admet Ext Hepatotoxic

-1.16092

Admet Unknown Alog P98

Molecular Surface Area

273.25

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

86.99

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.358

Admet Ext Ppb Applicability#Md

11.9048

Fda Maximum Daily Dose (Fdamdd)

0.339

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.3122

Admet Ext Ppb Applicability#Mdpvalue

0.116408

Molecular Fractional Polar Surface Area

0.318

Admet Ext Hepatotoxic Applicability#Md

12.002

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.00016

Quantitative Estimate Of Drug Likeness（Qed）

0.828