IngredientID 11135

Apiol

C12H14O4

Relationship Network

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Herb: 11Ingredient: 1Target: 12Links: 23

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11135
Core Entity Id: 15542
Source Entity Count: 1
Preferred Name: Apiol
Name En
Pubchem Id: 10659
Smiles Canonical: COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
Molecular Formula: C12H14O4
Molecular Weight: 222.2400
Inchikey: QQRSPHJOOXUALR-UHFFFAOYSA-N
Inchi: InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
Isomeric Smiles: COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
Cas Id: 83382-66-5
Ob Score: 16.8180
Mol Logp: 2.1610
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 4
Drug Likeness: 0.7310
Polar Surface Area: 36.9200
Molecular Volume: 179.3800
Alogp: 2.5730

Names

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

Name

APIOL

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Apiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Apiol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Apiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1, 4,7-dimethoxy-5-(2-propenyl)-

Role

alias

Source

TCMBank

Preferred

Name

1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)-

Role

alias

Source

TCMBank

Preferred

Name

1,3-Benzodioxole,4,7-dimethoxy-5-(2-propen-1-yl)-

Role

alias

Source

TCMBank

Preferred

Name

1-Allyl-2,4-(methylenedioxy)benzene

Role

alias

Source

TCMBank

Preferred

Name

1-Allyl-2,5-dimethoxy-3,4-methylenedioxybenzene

Role

alias

Source

TCMBank

Preferred

Name

4,7-Dimethoxy-5-(2-propen-1-yl)-1,3-Benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole, 9CI

Role

alias

Source

TCMBank

Preferred

Name

4,7-dimethoxy-5-(2-propanyl)-1,3-benzodioxole, AldrichCPR

Role

alias

Source

TCMBank

Preferred

Name

4,7-dimethoxy-5-(prop-2-en-1-yl)-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

4,7-dimethoxy-5-prop-2-enyl-2H-benzo[d]1,3-dioxolene

Role

alias

Source

TCMBank

Preferred

Name

5-Allyl-4,7-dimethoxy-1,3-benzodioxol

Role

alias

Source

TCMBank

Preferred

Name

5-Allyl-4,7-dimethoxy-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

5-Allyl-4,7-dimethoxy-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-Allyl-4,7-dimethoxy-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-Allyl-4,7-dimethoxybenzo[d][1,3]dioxole

Role

alias

Source

TCMBank

Preferred

Name

5-allyl-4,7-dimethoxy-benzo[1,3]dioxole

Role

alias

Source

TCMBank

Preferred

Name

523-80-8

Role

alias

Source

itcmdb_public

Preferred

Name

523-80-8

Role

alias

Source

HERB_v2

Preferred

Name

523-80-8

Role

alias

Source

TCMBank

Preferred

Name

83382-66-5

Role

alias

Source

TCMBank

Preferred

Name

AC1L1VO5

Role

alias

Source

TCMBank

Preferred

Name

AI3-14843

Role

alias

Source

TCMBank

Preferred

Name

AK400693

Role

alias

Source

TCMBank

Preferred

Name

AKOS003398564

Role

alias

Source

TCMBank

Preferred

Name

Apiol

Role

alias

Source

TCMBank

Preferred

Name

Apiole

Role

alias

Source

HERB_v2

Preferred

Name

Apiole

Role

alias

Source

TCMBank

Preferred

Name

Apiole

Role

alias

Source

itcmdb_public

Preferred

Name

Apiole (parsley)

Role

alias

Source

HERB_v2

Preferred

Name

Apiole (parsley)

Role

alias

Source

TCMBank

Preferred

Name

Apiole (parsley)

Role

alias

Source

itcmdb_public

Preferred

Name

Apioline

Role

alias

Source

HERB_v2

Preferred

Name

Apioline

Role

alias

Source

TCMBank

Preferred

Name

Apioline

Role

alias

Source

itcmdb_public

Preferred

Name

BENZENE, 1-ALLYL-2,5-DIMETHOXY-3,4-(METHYLENEDIOXY)-

Role

alias

Source

TCMBank

Preferred

Name

BRN 0195747

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002885

Role

alias

Source

TCMBank

Preferred

Name

Benzene,5-dimethoxy-3,4-(methylenedioxy)-

Role

alias

Source

TCMBank

Preferred

Name

C10429

Role

alias

Source

TCMBank

Preferred

Name

CCG-39582

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:70353

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1560118

Role

alias

Source

TCMBank

Preferred

Name

Camphre de Persil

Role

alias

Source

TCMBank

Preferred

Name

DTXSID4041236

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-349-2

Role

alias

Source

TCMBank

Preferred

Name

FT-0632286

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000880

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003448

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006016

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002105

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002105

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000880

Role

alias

Source

TCMBank

Preferred

Name

LS-29055

Role

alias

Source

TCMBank

Preferred

Name

MFCD00047270

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-784-597

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094551-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094551-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094551-03

Role

alias

Source

TCMBank

Preferred

Name

NSC-9070

Role

alias

Source

TCMBank

Preferred

Name

Parsley apiol

Role

alias

Source

HERB_v2

Preferred

Name

Parsley apiol

Role

alias

Source

TCMBank

Preferred

Name

Parsley apiol

Role

alias

Source

itcmdb_public

Preferred

Name

Parsley apiole

Role

alias

Source

HERB_v2

Preferred

Name

Parsley apiole

Role

alias

Source

TCMBank

Preferred

Name

Parsley apiole

Role

alias

Source

itcmdb_public

Preferred

Name

Parsley camphor

Role

alias

Source

HERB_v2

Preferred

Name

Parsley camphor

Role

alias

Source

TCMBank

Preferred

Name

Parsley camphor

Role

alias

Source

itcmdb_public

Preferred

Name

Petersiliencampher

Role

alias

Source

HERB_v2

Preferred

Name

Petersiliencampher

Role

alias

Source

TCMBank

Preferred

Name

Petersiliencampher

Role

alias

Source

itcmdb_public

Preferred

Name

QQ67504PXO

Role

alias

Source

TCMBank

Preferred

Name

QQRSPHJOOXUALR-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

SBB014761

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL497412

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000378

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM390001

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002460

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002460-1

Role

alias

Source

TCMBank

Preferred

Name

ST097617

Role

alias

Source

TCMBank

Preferred

Name

STK664284

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000419

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001283

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001643

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_001718

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000400

Role

alias

Source

TCMBank

Preferred

Name

UNII-QQ67504PXO

Role

alias

Source

TCMBank

Preferred

Name

VZ27613

Role

alias

Source

TCMBank

Preferred

Name

WLN: T56 BO DO CHJ FO1 H2U1 IO1

Role

alias

Source

TCMBank

Preferred

Name

ZB000008

Role

alias

Source

TCMBank

Preferred

Name

ZERO/009048

Role

alias

Source

TCMBank

Preferred

Name

ZINC48

Role

alias

Source

TCMBank

Preferred

Name

2-11 Parsley apiole(61)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

parsley apiole;Apiol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

细辛;羌活;黄蒿;樟木;皱叶欧芹;狭叶胡椒

Role

TCM_name

Source

TCMBank

Preferred

Name

北细辛 Asarum heterotropoides;HUANG HAO;QIANG HUO;ZHANG MU;ZHOU YE OU QIN;XIA YE HU JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wild ginger (xi xin);Incised Notopterygium;Virgate Wormwood ;Camphortree;CurIy Garden ParsIey;Matico Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1, 4,7-dimethoxy-5-(2-propenyl)-1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)-1,3-Benzodioxole,4,7-dimethoxy-5-(2-propen-1-yl)-1-Allyl-2,4-(methylenedioxy)benzene1-Allyl-2,5-dimethoxy-3,4-methylenedioxybenzene4,7-Dimethoxy-5-(2-propen-1-yl)-1,3-Benzodioxole4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole4,7-Dimethoxy-5-(2-propenyl)-1,3-benzodioxole, 9CI4,7-dimethoxy-5-(2-propanyl)-1,3-benzodioxole, AldrichCPR4,7-dimethoxy-5-(prop-2-en-1-yl)-1,3-benzodioxole4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole4,7-dimethoxy-5-prop-2-enyl-2H-benzo[d]1,3-dioxolene5-Allyl-4,7-dimethoxy-1,3-benzodioxol5-Allyl-4,7-dimethoxy-1,3-benzodioxole5-Allyl-4,7-dimethoxybenzo[d][1,3]dioxole5-allyl-4,7-dimethoxy-benzo[1,3]dioxole523-80-883382-66-5AC1L1VO5AI3-14843AK400693AKOS003398564ApioleApiole (parsley)ApiolineBENZENE, 1-ALLYL-2,5-DIMETHOXY-3,4-(METHYLENEDIOXY)-BRN 0195747BSPBio_002885Benzene,5-dimethoxy-3,4-(methylenedioxy)-C10429CCG-39582CHEBI:70353CHEMBL1560118Camphre de PersilDTXSID4041236EINECS 208-349-2FT-0632286KBio2_000880KBio2_003448KBio2_006016KBio3_002105KBioGR_002105KBioSS_000880LS-29055MFCD00047270MolPort-001-784-597NCGC00094551-01NCGC00094551-02NCGC00094551-03NSC-9070Parsley apiolParsley apioleParsley camphorPetersiliencampherQQ67504PXOQQRSPHJOOXUALR-UHFFFAOYSA-NSBB014761SCHEMBL497412SPBio_000378SPECTRUM390001SR-05000002460SR-05000002460-1ST097617STK664284Spectrum2_000419Spectrum3_001283Spectrum4_001643Spectrum5_001718Spectrum_000400UNII-QQ67504PXOVZ27613WLN: T56 BO DO CHJ FO1 H2U1 IO1ZB000008ZERO/009048ZINC482-11 Parsley apiole(61)parsley apiole;Apiol细辛;羌活;黄蒿;樟木;皱叶欧芹;狭叶胡椒北细辛 Asarum heterotropoides;HUANG HAO;QIANG HUO;ZHANG MU;ZHOU YE OU QIN;XIA YE HU JIAOWild ginger (xi xin);Incised Notopterygium;Virgate Wormwood ;Camphortree;CurIy Garden ParsIey;Matico Pepper1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

83382-66-5

Herb

HBIN016491HBIN016492

Npass

NPC92869

Tcmid

152030621

Tcmsp

MOL006198

Sym Map

SMIT07855SMIT14341SMIT19097

Tcm Id

19552216266727

Pub Chem

10659

Tcmbank

TCMBANKIN061684TCMBANKIN026713TCMBANKIN050517

Etcm Ingredient

2-11 Parsley apiole(61)

Itcmdb Generated

ITX-INGREDIENT-338B76EA80CBITX-INGREDIENT-8345775FAEE5ITX-INGREDIENT-96402798270E

Attributes

Merged source attributes and domain-specific metadata.

3.20281

2.44142

2.6186

Bic

0.72918

Cic

0.79718

Phi

3.35715

Sic

0.8007

Log D

2.573

Sc 0

Sc 1

Sc 2

Alog P

2.573

Chi 0

11.5436

Chi 1

7.81239

Chi 2

6.2835

In Ch I

InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3

Mol Wt

222.24

Pmi X

114.904

Cas Id

83382-66-5

Energy

48.91

Sc 3 C

Sc 3 P

Smiles

COC1=C2C(=C(C(=C1)CC=C)OC)OCO2

Zagreb

37 Flag

Chi 3 C

0.74158

Chi 3 P

5.64654

Chi V 0

9.40901

Chi V 1

4.95774

Chi V 2

3.32877

C Count

Kappa 1

12.4567

Kappa 2

5.55765

Kappa 3

2.33976

Mol Log P

2.161

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

59.038

Chi 3 Ch

Dipole X

1.05941

Dipole Y

-2.50229

Dipole Z

-3e-05

Iac Mean

1.42947

In Ch Ikey

QQRSPHJOOXUALR-UHFFFAOYSA-N

Is Chiral

Ob Score

16.81816.8182188716.818219

Suppress

Tcm Name

细辛

Admet Bbb

0.076

Chi V 3 C

0.31408

Chi V 3 P

2.42804

Es Sum D O

Es Sum T N

E Adj Equ

182.74

E Adj Mag

254.084

Hba Count

Hbd Count

Iac Total

42.8842

Jurs Rasa

0.81323

Jurs Rncg

0.22393

Jurs Rncs

4.41481

Jurs Rpcg

0.213

Jurs Rpcs

10.5978

Jurs Rpsa

0.18676

Jurs Sasa

394.705

Jurs Tasa

320.988

Jurs Tpsa

73.7165

Num Atoms

Num Bonds

Num Rings

Shadow Xy

65.3325

Shadow Xz

33.0292

Shadow Yz

29.251

Shadow Nu

3.44934

Tcm Name2

北细辛

V Adj Equ

144.666

V Adj Mag

172.974

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/北细辛/structure/2-11 Parsley apiole(61).mol2

Reference

2, 658, 660

Chi V 3 Ch

Dipole Mag

2.71731

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

21.312

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.2903

Kappa 2 Am

4.75757

Kappa 3 Am

1.91182

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

1.882

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

3.53

Es Sum Aas N

Es Sum D Ch2

3.711

Es Sum Dds N

Es Sum Ds Ch

1.805

Es Sum Dss C

Es Sum S Ch3

3.206

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

5.74556

Jurs Dpsa 3

49.8429

Jurs Fnsa 1

0.49272

Jurs Fnsa 2

-0.76229

Jurs Fnsa 3

-0.0842

Jurs Fpsa 1

0.50727

Jurs Fpsa 2

0.37832

Jurs Fpsa 3

0.04208

Jurs Pnsa 1

194.48

Jurs Pnsa 2

-300.877

Jurs Pnsa 3

-33.2314

Jurs Ppsa 1

200.225

Jurs Ppsa 3

16.6115

Jurs Wnsa 1

76.7621

Jurs Wnsa 2

-118.758

Jurs Wnsa 3

-13.1166

Jurs Wpsa 1

79.0299

Jurs Wpsa 3

6.55665

Num Pi Bonds

Tcm Name En

Wild ginger (xi xin)

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

35.72

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

0.884

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.573

Admet Ext Ppb

-0.561082

Drug Likeness

0.731

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

2.45842

Shadow Xyfrac

0.5267

Shadow Xzfrac

0.82768

Shadow Yzfrac

0.81341

Strain Energy

30.54

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

222.089

Molecular Sasa

415.134

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.7324

Shadow Ylength

10.5725

Shadow Zlength

3.40132

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

COC1=C2C(=C(C(=C1)CC=C)OC)OCO2

Molecular Savol

364.037

Molecule Weight

222.26

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.314963

Admet Solubility

-3.371

Canonical Smiles

COC1=C2C(=C(C(=C1)CC=C)OC)OCO2

Herb Alias Names

Apiole523-80-8ApiolineApiole (parsley)Parsley apioleParsley camphorParsley apiolPetersiliencampher5-Allyl-4,7-dimethoxy-1,3-benzodioxole

Minimized Energy

18.37

Molecular Weight

222.090

Molecular Volume

179.38

Molecular Weight

222.24

Num Macro Chains

Molecular Formula

C12H14O4

Molecular Formula

C12H14O4

Molecular Formula

C12H14O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

7855.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

40.7742

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.28

Admet Ext Hepatotoxic

-1.84102

Admet Unknown Alog P98

Molecular Surface Area

238.24

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

36.92

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.098

Admet Ext Ppb Applicability#Md

8.70503

Fda Maximum Daily Dose (Fdamdd)

0.051

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.0894

Admet Ext Ppb Applicability#Mdpvalue

0.99919

Molecular Fractional Polar Surface Area

0.154

Admet Ext Hepatotoxic Applicability#Md

9.51042

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.002428

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.227621

Quantitative Estimate Of Drug Likeness（Qed）

0.731