IngredientID 25464

Magnolol

C18H18O2

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25464
Core Entity Id: 31498
Source Entity Count: 1
Preferred Name: Magnolol
Name En
Pubchem Id: 72300
Smiles Canonical: C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
Molecular Formula: C18H18O2
Molecular Weight: 266.3400
Inchikey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Inchi: InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
Isomeric Smiles: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O
Cas Id: 528-43-8
Ob Score: 69.1927
Mol Logp: 4.2218
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 5
Drug Likeness: 0.7950
Polar Surface Area: 40.4600
Molecular Volume: 212.6500
Alogp: 4.8800

Names

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

Name

Magnolol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Magnolol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Magnolol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Magnolol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

magnolol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

八角茴香

Role

TCM_name

Source

TCMBank

Preferred

Name

Illicium verum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

-Diallyl-[1,1

Role

alias

Source

TCMBank

Preferred

Name

-biphenyl]-2,2

Role

alias

Source

TCMBank

Preferred

Name

-diol

Role

alias

Source

TCMBank

Preferred

Name

001E35HGVF

Role

alias

Source

TCMBank

Preferred

Name

2'-Bichavicol

Role

alias

Source

TCMBank

Preferred

Name

2,2'-Bichavicol

Role

alias

Source

itcmdb_public

Preferred

Name

2,2'-Bichavicol

Role

alias

Source

HERB_v2

Preferred

Name

2,2'-Bichavicol

Role

alias

Source

TCMBank

Preferred

Name

2-(2-hydroxy-5-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol

Role

alias

Source

TCMBank

Preferred

Name

2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

Role

alias

Source

itcmdb_public

Preferred

Name

2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

Role

alias

Source

HERB_v2

Preferred

Name

2-(2-oxidanyl-5-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol

Role

alias

Source

TCMBank

Preferred

Name

2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol

Role

alias

Source

TCMBank

Preferred

Name

3r5n

Role

alias

Source

TCMBank

Preferred

Name

4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol

Role

alias

Source

HERB_v2

Preferred

Name

4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol

Role

alias

Source

TCMBank

Preferred

Name

4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol

Role

alias

Source

itcmdb_public

Preferred

Name

4CN-0760

Role

alias

Source

TCMBank

Preferred

Name

5,5

Role

alias

Source

TCMBank

Preferred

Name

5,5'-Di-2-propenyl-[1,1'-biphenyl]-2,2'-diol

Role

alias

Source

TCMBank

Preferred

Name

5,5'-Diallyl-2,2'-biphenyldiol

Role

alias

Source

HERB_v2

Preferred

Name

5,5'-Diallyl-2,2'-biphenyldiol

Role

alias

Source

itcmdb_public

Preferred

Name

5,5'-Diallyl-2,2'-dihydroxybiphenyl

Role

alias

Source

itcmdb_public

Preferred

Name

5,5'-Diallyl-2,2'-dihydroxybiphenyl

Role

alias

Source

TCMBank

Preferred

Name

5,5'-Diallyl-2,2'-dihydroxybiphenyl

Role

alias

Source

HERB_v2

Preferred

Name

5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol

Role

alias

Source

HERB_v2

Preferred

Name

5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol

Role

alias

Source

TCMBank

Preferred

Name

5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol

Role

alias

Source

itcmdb_public

Preferred

Name

5,5'-Diallylbiphenyl-2,2'-diol

Role

alias

Source

TCMBank

Preferred

Name

5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

Role

alias

Source

TCMBank

Preferred

Name

5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol

Role

alias

Source

TCMBank

Preferred

Name

5,5′-Diallyl-2,2′-biphenyldiol

Role

alias

Source

TCMBank

Preferred

Name

528-43-8

Role

alias

Source

TCMBank

Preferred

Name

528-43-8

Role

alias

Source

HERB_v2

Preferred

Name

528-43-8

Role

alias

Source

itcmdb_public

Preferred

Name

528M438

Role

alias

Source

TCMBank

Preferred

Name

AB0016717

Role

alias

Source

TCMBank

Preferred

Name

AC-931

Role

alias

Source

TCMBank

Preferred

Name

AC1L2HT7

Role

alias

Source

TCMBank

Preferred

Name

AC1Q7B1V

Role

alias

Source

TCMBank

Preferred

Name

ACN-035415

Role

alias

Source

TCMBank

Preferred

Name

AIDS-002239

Role

alias

Source

TCMBank

Preferred

Name

AJ-08064

Role

alias

Source

TCMBank

Preferred

Name

AK-72952

Role

alias

Source

TCMBank

Preferred

Name

AKOS005266409

Role

alias

Source

TCMBank

Preferred

Name

AN-15430

Role

alias

Source

TCMBank

Preferred

Name

AX8016874

Role

alias

Source

TCMBank

Preferred

Name

BBL027818

Role

alias

Source

TCMBank

Preferred

Name

BB_NC-1463

Role

alias

Source

TCMBank

Preferred

Name

BC205200

Role

alias

Source

TCMBank

Preferred

Name

BDBM78304

Role

alias

Source

TCMBank

Preferred

Name

BG00615874

Role

alias

Source

TCMBank

Preferred

Name

BN0720

Role

alias

Source

TCMBank

Preferred

Name

BR-72952

Role

alias

Source

TCMBank

Preferred

Name

BRD-K26168087-001-01-4

Role

alias

Source

TCMBank

Preferred

Name

Bio-0675

Role

alias

Source

TCMBank

Preferred

Name

C-16714

Role

alias

Source

TCMBank

Preferred

Name

C10651

Role

alias

Source

TCMBank

Preferred

Name

CC-30123

Role

alias

Source

TCMBank

Preferred

Name

CCG-208588

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:6643

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL180920

Role

alias

Source

TCMBank

Preferred

Name

CJ-00060

Role

alias

Source

TCMBank

Preferred

Name

CM0085

Role

alias

Source

TCMBank

Preferred

Name

CS-5021

Role

alias

Source

TCMBank

Preferred

Name

CTK1G9448

Role

alias

Source

TCMBank

Preferred

Name

D3971

Role

alias

Source

TCMBank

Preferred

Name

DS-1284

Role

alias

Source

TCMBank

Preferred

Name

DTXSID0044076

Role

alias

Source

TCMBank

Preferred

Name

Dehydrodichavicol

Role

alias

Source

itcmdb_public

Preferred

Name

Dehydrodichavicol

Role

alias

Source

HERB_v2

Preferred

Name

Dehydrodichavicol

Role

alias

Source

TCMBank

Preferred

Name

FT-0628104

Role

alias

Source

TCMBank

Preferred

Name

HMS2269N09

Role

alias

Source

TCMBank

Preferred

Name

HMS3651O18

Role

alias

Source

TCMBank

Preferred

Name

HSDB 7686

Role

alias

Source

TCMBank

Preferred

Name

HY-N0163

Role

alias

Source

TCMBank

Preferred

Name

I01-2281

Role

alias

Source

TCMBank

Preferred

Name

J10186

Role

alias

Source

TCMBank

Preferred

Name

KB-279770

Role

alias

Source

TCMBank

Preferred

Name

KS-000009BG

Role

alias

Source

TCMBank

Preferred

Name

Kopnolia

Role

alias

Source

TCMBank

Preferred

Name

LS-44356

Role

alias

Source

TCMBank

Preferred

Name

M3445_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

MCULE-1351244567

Role

alias

Source

TCMBank

Preferred

Name

MFCD00016658

Role

alias

Source

TCMBank

Preferred

Name

MLS001048917

Role

alias

Source

TCMBank

Preferred

Name

Magnolol

Role

alias

Source

TCMBank

Preferred

Name

Magnolol, >=95% (HPLC), from plant

Role

alias

Source

TCMBank

Preferred

Name

Magnolol, European Pharmacopoeia (EP) Reference Standard

Role

alias

Source

TCMBank

Preferred

Name

MolPort-002-507-434

Role

alias

Source

TCMBank

Preferred

Name

N1359

Role

alias

Source

TCMBank

Preferred

Name

NCGC00161609-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00161609-02

Role

alias

Source

TCMBank

Preferred

Name

NSC 293099

Role

alias

Source

HERB_v2

Preferred

Name

NSC 293099

Role

alias

Source

TCMBank

Preferred

Name

NSC 293099

Role

alias

Source

itcmdb_public

Preferred

Name

O906

Role

alias

Source

TCMBank

Preferred

Name

PubChem19035

Role

alias

Source

TCMBank

Preferred

Name

Q-100598

Role

alias

Source

TCMBank

Preferred

Name

REGID_for_CID_72300

Role

alias

Source

TCMBank

Preferred

Name

RTR-031540

Role

alias

Source

TCMBank

Preferred

Name

S-2836

Role

alias

Source

TCMBank

Preferred

Name

SC-25620

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL132477

Role

alias

Source

TCMBank

Preferred

Name

SMP2_000086

Role

alias

Source

TCMBank

Preferred

Name

SMR000387108

Role

alias

Source

TCMBank

Preferred

Name

SR-01000758206

Role

alias

Source

TCMBank

Preferred

Name

SR-01000758206-3

Role

alias

Source

TCMBank

Preferred

Name

SR-01000758206-4

Role

alias

Source

TCMBank

Preferred

Name

ST24029219

Role

alias

Source

TCMBank

Preferred

Name

STK801955

Role

alias

Source

TCMBank

Preferred

Name

SY016075

Role

alias

Source

TCMBank

Preferred

Name

TR-031540

Role

alias

Source

TCMBank

Preferred

Name

UNII-001E35HGVF

Role

alias

Source

TCMBank

Preferred

Name

UPCMLD-DP037

Role

alias

Source

TCMBank

Preferred

Name

UPCMLD-DP037:001

Role

alias

Source

TCMBank

Preferred

Name

VVOAZFWZEDHOOU-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZB000381

Role

alias

Source

TCMBank

Preferred

Name

ZINC00001645

Role

alias

Source

TCMBank

Preferred

Name

ZINC1645

Role

alias

Source

TCMBank

Preferred

Name

[1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propenyl-

Role

alias

Source

TCMBank

Preferred

Name

cid_72300

Role

alias

Source

TCMBank

Preferred

Name

s2321

Role

alias

Source

TCMBank

Preferred

Name

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

厚朴;长喙厚朴;大叶厚朴;台湾茶母;台湾檫木;荷花玉兰;日本厚朴

Role

TCM_name

Source

TCMBank

Preferred

Name

HOU PO;DA YE HOU PO;TAI WAN CHA MU;HE HUA YU LAN;RI BEN HOU PO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Officinal Magnolia;Bigleaf Magnolia;Taiwan Sassafras;Southern Magnolia ;Whiteleaf Japanese Magnolia;Whiteleaf japanese

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

八角茴香Illicium verum-Diallyl-[1,1-biphenyl]-2,2-diol001E35HGVF2'-Bichavicol2,2'-Bichavicol2-(2-hydroxy-5-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol2-(2-oxidanyl-5-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol3r5n4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol4CN-07605,55,5'-Di-2-propenyl-[1,1'-biphenyl]-2,2'-diol5,5'-Diallyl-2,2'-biphenyldiol5,5'-Diallyl-2,2'-dihydroxybiphenyl5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol5,5'-Diallylbiphenyl-2,2'-diol5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol5,5′-Diallyl-2,2′-biphenyldiol528-43-8528M438AB0016717AC-931AC1L2HT7AC1Q7B1VACN-035415AIDS-002239AJ-08064AK-72952AKOS005266409AN-15430AX8016874BBL027818BB_NC-1463BC205200BDBM78304BG00615874BN0720BR-72952BRD-K26168087-001-01-4Bio-0675C-16714C10651CC-30123CCG-208588CHEBI:6643CHEMBL180920CJ-00060CM0085CS-5021CTK1G9448D3971DS-1284DTXSID0044076DehydrodichavicolFT-0628104HMS2269N09HMS3651O18HSDB 7686HY-N0163I01-2281J10186KB-279770KS-000009BGKopnoliaLS-44356M3445_SIGMAMCULE-1351244567MFCD00016658MLS001048917Magnolol, >=95% (HPLC), from plantMagnolol, European Pharmacopoeia (EP) Reference StandardMolPort-002-507-434N1359NCGC00161609-01NCGC00161609-02NSC 293099O906PubChem19035Q-100598REGID_for_CID_72300RTR-031540S-2836SC-25620SCHEMBL132477SMP2_000086SMR000387108SR-01000758206SR-01000758206-3SR-01000758206-4ST24029219STK801955SY016075TR-031540UNII-001E35HGVFUPCMLD-DP037UPCMLD-DP037:001VVOAZFWZEDHOOU-UHFFFAOYSA-NZB000381ZINC00001645ZINC1645[1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propenyl-cid_72300s232117.温里药(11-13)interior-warming medicinal厚朴;长喙厚朴;大叶厚朴;台湾茶母;台湾檫木;荷花玉兰;日本厚朴HOU PO;DA YE HOU PO;TAI WAN CHA MU;HE HUA YU LAN;RI BEN HOU POOfficinal Magnolia;Bigleaf Magnolia;Taiwan Sassafras;Southern Magnolia ;Whiteleaf Japanese Magnolia;Whiteleaf japanese

Cross References

Trusted external identifiers retained for this final record.

Cas

528-43-8

Hit

C0203

Herb

HBIN034250

Npass

NPC288411

Tcmid

13381

Tcmsp

MOL000210

Sym Map

SMIT01500SMIT02857

Tcm Id

1402814059140601915019151210952109624820248212831

Pub Chem

72300

Tcmbank

TCMBANKIN036902TCMBANKIN050930

Etcm Ingredient

Magnolol

Itcmdb Generated

ITX-INGREDIENT-A0857F7F41E9ITX-INGREDIENT-D948212505F4

Attributes

Merged source attributes and domain-specific metadata.

3.12192

2.50899

2.54634

Bic

0.64263

Cic

1.19999

Phi

4.50977

Sic

0.72234

Log D

4.88

Sc 0

Sc 1

Sc 2

Alog P

4.88

Chi 0

14.5352

Chi 1

9.65139

Chi 2

8.21778

In Ch I

InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2

Mol Wt

266.3399999999999

Pmi X

181.014

Cas Id

528-43-8

Energy

39.49

Sc 3 C

Sc 3 P

Smiles

C([H])([H])=C([H])C([H])([H])c1c([H])c([H])c(O[H])c(c2c([H])c(C([H])([H])C([H])=C([H])[H])c([H])c([H])c2O[H])c1[H]

Zagreb

37 Flag

Chi 3 C

1.15181

Chi 3 P

6.6771

Chi V 0

11.3417

Chi V 1

6.51338

Chi V 2

4.6886

C Count

Kappa 1

16.3719

Kappa 2

7.85204

Kappa 3

4.25

Mol Log P

4.221800000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

83.157

Chi 3 Ch

Dipole X

-1.55713

Dipole Y

-0.30249

Dipole Z

0.00024

Iac Mean

1.24484

In Ch Ikey

VVOAZFWZEDHOOU-UHFFFAOYSA-N

Is Chiral

Ob Score

69.19265575

Suppress

Tcm Name

八角茴香

Admet Bbb

0.696

Chi V 3 C

0.50913

Chi V 3 P

3.17218

Es Sum D O

Es Sum T N

E Adj Equ

242.157

E Adj Mag

325.212

Hba Count

Hbd Count

Iac Total

47.3039

Jurs Rasa

0.87111

Jurs Rncg

0.24372

Jurs Rncs

7.41643

Jurs Rpcg

0.42222

Jurs Rpcs

3.16136

Jurs Rpsa

0.12888

Jurs Sasa

472.178

Jurs Tasa

411.319

Jurs Tpsa

60.859

Num Atoms

Num Bonds

Num Rings

Shadow Xy

82.4334

Shadow Xz

36.641

Shadow Yz

29.927

Shadow Nu

3.80274

Tcm Name2

HOU PO;DA YE HOU PO;TAI WAN CHA MU;HE HUA YU LAN;RI BEN HOU PO

V Adj Equ

193.859

V Adj Mag

226.477

Mol2 Path

/TCM_database/17.温里药(11-13)/八角茴香/structure/magnolol.mol2

Reference

4, 625, 658, 660, 5344, 5501, 5508

Chi V 3 Ch

Dipole Mag

1.58623

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

20.089

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.2533

Kappa 2 Am

6.32801

Kappa 3 Am

3.25149

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

10.755

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

3.663

Es Sum Aas N

Es Sum D Ch2

7.427

Es Sum Dds N

Es Sum Ds Ch

3.619

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-420.008

Jurs Dpsa 3

47.9252

Jurs Fnsa 1

0.94475

Jurs Fnsa 2

-1.39641

Jurs Fnsa 3

-0.09865

Jurs Fpsa 1

0.05524

Jurs Fpsa 2

0.01036

Jurs Fpsa 3

0.00285

Jurs Pnsa 1

446.093

Jurs Pnsa 2

-659.35

Jurs Pnsa 3

-46.5764

Jurs Ppsa 1

26.0848

Jurs Ppsa 3

1.34881

Jurs Wnsa 1

210.636

Jurs Wnsa 2

-311.331

Jurs Wnsa 3

-21.9924

Jurs Wpsa 1

12.3167

Jurs Wpsa 3

0.63687

Num Pi Bonds

Tcm Name En

Illicium verum

Level1 Name

17.温里药(11-13)

Admet Psa 2 D

41.631

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

1.445

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

4.88

Admet Ext Ppb

-1.05625

Drug Likeness

0.795

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

2.80712

Shadow Xyfrac

0.58825

Shadow Xzfrac

0.83333

Shadow Yzfrac

0.81212

Strain Energy

35.78

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

266.131

Molecular Sasa

488.794

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.9307

Shadow Ylength

10.8372

Shadow Zlength

3.40036

Level1 Name En

interior-warming medicinal

Admet Bbb Level

Isomeric Smiles

C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O

Molecular Savol

432.105

Molecule Weight

266.32|266.36

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

1.58049

Admet Solubility

-4.28

Canonical Smiles

C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O

Herb Alias Names

528-43-85,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol5,5'-Diallyl-2,2'-biphenyldiol2,2'-Bichavicol5,5'-Diallyl-2,2'-dihydroxybiphenylDehydrodichavicol2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenolNSC 2930994-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol

Minimized Energy

3.71

Molecular Weight

266.130

Molecular Volume

212.65

Molecular Weight

266.334

Molecule Formula

C18H18O2

Num Macro Chains

Molecular Formula

C18H18O2

Molecular Formula

C18H18O2

Molecular Formula

C18H18O2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1500.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

87.6544

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.162

Admet Ext Hepatotoxic

-0.938442

Admet Unknown Alog P98

Molecular Surface Area

287.57

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

40.46

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.179

Admet Ext Ppb Applicability#Md

8.5701

Fda Maximum Daily Dose (Fdamdd)

0.740

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.3264

Admet Ext Ppb Applicability#Mdpvalue

0.999599

Molecular Fractional Polar Surface Area

0.14

Admet Ext Hepatotoxic Applicability#Md

8.40436

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.071066

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.746794

Quantitative Estimate Of Drug Likeness（Qed）

0.795