IngredientID 30552

Praeruptorin e

C24H28O7

Relationship Network

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Herb: 3Ingredient: 1Target: 11Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30552
Core Entity Id: 37145
Source Entity Count: 1
Preferred Name: Praeruptorin e
Name En
Pubchem Id: 102004525
Smiles Canonical: CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
Molecular Formula: C24H28O7
Molecular Weight: 428.4810
Inchikey: UFUVJROSOIXJGR-IULGZIFLSA-N
Inchi: InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7+/t21-,22+/m1/s1
Isomeric Smiles: C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
Cas Id
Ob Score: 51.2220
Mol Logp: 4.4724
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.3940
Polar Surface Area: 88.0000
Molecular Volume: 288.8000
Alogp: 3.0560

Names

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

Name

(+)-praeruptorin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)praeruptorin c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)praeruptorin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+-)praeruptorin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+-)praeruptorin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Praeruptorin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Praeruptorin E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Praeruptorin E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Praeruptorin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Praeruptorin e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Praeruptorin e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Qianhucoumarin h

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Qianhucoumarin h

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

praeruptorin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

praeruptorin E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

旋扭邪蒿;白花前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

白花前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI HUA QIAN HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Peucedanum praeruptorum

Role

TCM_name2

Source

TCMBank

Preferred

Name

XUAN NIU XIE HAO;BAI HUA QIAN HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

QIAN HU

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Tortuous Seseli* ;Whiteflower Hogfennel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Whiteflower Hogfennel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+-)praeruptorin b

Role

alias

Source

TCMBank

Preferred

Name

2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9S-(9alpha(Z),10alpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9S-(9alpha(Z),10alpha))-

Role

alias

Source

HERB_v2

Preferred

Name

2-Butenoic acid, 2-methyl-,(9S,10S)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Butenoic acid, 2-methyl-,(9S,10S)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

3'-Angeloyl-4'-isovalerylkhellactone

Role

alias

Source

itcmdb_public

Preferred

Name

3'-Angeloyl-4'-isovalerylkhellactone

Role

alias

Source

HERB_v2

Preferred

Name

72463-77-5

Role

alias

Source

itcmdb_public

Preferred

Name

72463-77-5

Role

alias

Source

HERB_v2

Preferred

Name

78478-28-1

Role

alias

Source

HERB_v2

Preferred

Name

78478-28-1

Role

alias

Source

itcmdb_public

Preferred

Name

8,8-Dimethyl-10-((3-methylbutanoyl)oxy)-2-oxo-2H,8H,9H,10H-pyrano(2,3-H)chromen-9-yl 2-methylbut-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

8,8-Dimethyl-10-((3-methylbutanoyl)oxy)-2-oxo-2H,8H,9H,10H-pyrano(2,3-H)chromen-9-yl 2-methylbut-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

83382-71-2

Role

alias

Source

itcmdb_public

Preferred

Name

83382-71-2

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037514794

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037514794

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101100692

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101100692

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0079

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0079

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N6066

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N6066

Role

alias

Source

HERB_v2

Preferred

Name

Pd-II

Role

alias

Source

TCMBank

Preferred

Name

Pra-C, 2-methyl-,10-(acetyloxy)-9,10- dihydro-8,8-dimethyl-2-oxo-2H, 8H-benzo[1,2-b:3,4-b'] dipyran-9-ol ester of 2-butenoic acid

Role

alias

Source

TCMBank

Preferred

Name

Praeruptorin E

Role

alias

Source

HERB_v2

Preferred

Name

Praeruptorin E

Role

alias

Source

itcmdb_public

Preferred

Name

Praeruptorin-C

Role

alias

Source

itcmdb_public

Preferred

Name

Praeruptorin-C

Role

alias

Source

HERB_v2

Preferred

Name

T23183

Role

alias

Source

itcmdb_public

Preferred

Name

T23183

Role

alias

Source

HERB_v2

Preferred

Name

XCA46377

Role

alias

Source

HERB_v2

Preferred

Name

XCA46377

Role

alias

Source

itcmdb_public

Preferred

Name

[(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

pra-C

Role

alias

Source

TCMBank

Preferred

Name

praeruptorin C

Role

alias

Source

TCMBank

Preferred

Name

praeruptorin e

Role

alias

Source

TCMBank

Preferred

Name

praeruptorine C

Role

alias

Source

itcmdb_public

Preferred

Name

praeruptorine C

Role

alias

Source

HERB_v2

Preferred

Name

qianhucoumarin h

Role

alias

Source

TCMBank

Preferred

Name

s9487

Role

alias

Source

HERB_v2

Preferred

Name

s9487

Role

alias

Source

itcmdb_public

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清化热痰药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

clearing and heat-phlegm resolving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-praeruptorin B(+)praeruptorin c(+-)praeruptorin bPraeruptorin CQianhucoumarin hpraeruptorin B前胡旋扭邪蒿;白花前胡白花前胡BAI HUA QIAN HUPeucedanum praeruptorumXUAN NIU XIE HAO;BAI HUA QIAN HUQIAN HUTortuous Seseli* ;Whiteflower HogfennelWhiteflower Hogfennel2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9S-(9alpha(Z),10alpha))-2-Butenoic acid, 2-methyl-,(9S,10S)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-3'-Angeloyl-4'-isovalerylkhellactone72463-77-578478-28-18,8-Dimethyl-10-((3-methylbutanoyl)oxy)-2-oxo-2H,8H,9H,10H-pyrano(2,3-H)chromen-9-yl 2-methylbut-2-enoic acid83382-71-2AKOS037514794DTXSID101100692HY-N0079HY-N6066Pd-IIPra-C, 2-methyl-,10-(acetyloxy)-9,10- dihydro-8,8-dimethyl-2-oxo-2H, 8H-benzo[1,2-b:3,4-b'] dipyran-9-ol ester of 2-butenoic acidPraeruptorin-CT23183XCA46377[(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate[(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoatepra-Cpraeruptorine Cs94879.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

72463-77-5

Herb

HBIN040644HBIN040645HBIN040646HBIN040649HBIN040650HBIN041437

Npass

NPC160240NPC308383

Tcmid

177481775031835

Tcmsp

MOL013078

Sym Map

SMIT13776

Tcm Id

121921219312194121951219614351579315794160561622616227165717428174321743317434174351743621327983699279928

Pub Chem

102004525135927715098756653206926440581

Tcmbank

TCMBANKIN011084TCMBANKIN023143TCMBANKIN028784TCMBANKIN047467TCMBANKIN051469TCMBANKIN053928TCMBANKIN059384

Etcm Ingredient

(+)-praeruptorin B(+)-praeruptorin E(+)-praeruptorin,ePraeruptorin CPraeruptorin Epraeruptorin B

Itcmdb Generated

ITX-INGREDIENT-048113B7459EITX-INGREDIENT-1D45ADA160A5ITX-INGREDIENT-3A7C0F72EAD1ITX-INGREDIENT-452A7FC68611ITX-INGREDIENT-466752E3B124ITX-INGREDIENT-68C4ABF26ABAITX-INGREDIENT-A52597E4339EITX-INGREDIENT-BF9139B929A9ITX-INGREDIENT-C0BA007A22D8ITX-INGREDIENT-DE55EB3E2091ITX-INGREDIENT-EF7060F0DE74

Attributes

Merged source attributes and domain-specific metadata.

3.856193.9621

2.050562.07841

2.181622.20006

Bic

0.734760.74023

Cic

0.898690.99209

Phi

5.210066.52063

Sic

0.799740.81099

Log D

3.0565.048

Sc 0

2731

Sc 1

2933

Sc 2

4349

Type

Other ingredients

Alog P

3.05655.048

Chi 0

19.767222.9219

Chi 1

12.724414.5838

Chi 2

12.479113.917

In Ch I

InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7+/t21-,22+/m1/s1InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7+/t21-,22-/m0/s1InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1

Mol Wt

428.4810000000002

Pmi X

209.824330.888

Energy

37.8747.2

Sc 3 C

1315

Sc 3 P

5665

Smiles

CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)Cc1([H])c(C([H])=C([H])C(=O)O2)c2c([C@]([H])(OC(C([H])([H])[H])=O)[C@]([H])(OC(\C([H])=C([H])\C([H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])O3)c3c1[H]c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)\C(=C(/C([H])([H])[H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3) c13c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@]([H])(OC(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)[C@]([H])(OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)c1 3c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@]([H])(OC(\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])=O)[C@]([H])(OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)c13

Zagreb

144164

37 Flag

Chi 3 C

2.870533.11642

Chi 3 P

11.56099.24187

Chi V 0

15.476518.4765

Chi V 1

10.02268.48993

Chi V 2

6.743187.95086

C Count

Kappa 1

21.702725.6198

Kappa 2

10.50818.78853

Kappa 3

4.775515.56686

Mol Log P

4.472400000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

115.28196.321

Chi 3 Ch

Dipole X

1.822443.28604

Dipole Y

2.099063.1203

Dipole Z

-0.517480.43068

Iac Mean

1.413551.45823

In Ch Ikey

UFUVJROSOIXJGR-IULGZIFLSA-NUFUVJROSOIXJGR-KXYJEEOFSA-NUFUVJROSOIXJGR-WLISBCLRSA-NUFUVJROSOIXJGR-YXOZBRPMSA-N

Is Chiral

Ob Score

51.22251.22240951.22240905

Suppress

Tcm Name

前胡旋扭邪蒿;白花前胡白花前胡

Admet Bbb

-0.596

Chi V 3 C

1.30961.55016

Chi V 3 P

4.244655.38383

Es Sum D O

35.62437.272

Es Sum T N

E Adj Equ

400.414475.282

E Adj Mag

552.659648.242

Hba Count

Hbd Count

Iac Total

68.537180.5727

Jurs Rasa

0.749610.81937

Jurs Rncg

0.134340.14471

Jurs Rncs

1.295531.36445

Jurs Rpcg

0.192930.19814

Jurs Rpcs

1.444571.91431

Jurs Rpsa

0.180620.25038

Jurs Sasa

556.115597.201

Jurs Tasa

416.874489.332

Jurs Tpsa

107.869139.241

Num Atoms

2731

Num Bonds

2933

Num Rings

Shadow Xy

109.81493.6726

Shadow Xz

59.479262.162

Shadow Yz

42.72850.6583

Shadow Nu

2.419032.42479

Tcm Name2

BAI HUA QIAN HUPeucedanum praeruptorumXUAN NIU XIE HAO;BAI HUA QIAN HU

V Adj Equ

292.06346.895

V Adj Mag

339.763398.93

Mol2 Path

/TCM_database/2003_3d_all/7000.mol2/TCM_database/2003_3d_all/7001.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/前胡/Peucedanum praeruptorum/Structure/(+)-praeruptorin B.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/前胡/Peucedanum praeruptorum/Structure/(+)-praeruptorin E.mol2

Reference

658658, 55019, 658, 5501, 5508

Chi V 3 Ch

Dipole Mag

3.63913.93343

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

22.43423.192

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.315422.9637

Kappa 2 Am

7.282868.80258

Kappa 3 Am

3.813874.49846

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

3.4483.469

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.5841.616

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

5.7096.177

Es Sum Dss C

-0.894-1.711

Es Sum S Ch3

10.1936.398

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-219.91-420.887

Jurs Dpsa 3

51.354754.7153

Jurs Fnsa 1

0.697720.85238

Jurs Fnsa 2

-1.62423-2.13732

Jurs Fnsa 3

-0.07352-0.08085

Jurs Fpsa 1

0.147610.30227

Jurs Fpsa 2

0.222230.4431

Jurs Fpsa 3

0.012470.01753

Jurs Pnsa 1

388.012509.044

Jurs Pnsa 2

-1276.4-903.253

Jurs Pnsa 3

-43.9019-44.9614

Jurs Ppsa 1

168.10288.1571

Jurs Ppsa 3

7.452829.75392

Jurs Wnsa 1

215.779304.001

Jurs Wnsa 2

-502.312-762.269

Jurs Wnsa 3

-25.0037-26.2183

Jurs Wpsa 1

52.647493.4841

Jurs Wpsa 3

4.450835.42429

Num Pi Bonds

Tcm Name En

QIAN HUTortuous Seseli* ;Whiteflower HogfennelWhiteflower Hogfennel

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

2.清化热痰药(15-15)

Admet Psa 2 D

87.622

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

-1.947-2.046

Es Sum Sss Nh

Es Sum Ssss C

-0.993-1.034

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.0565.048

Admet Ext Ppb

-0.9102162.58876

Drug Likeness

0.394

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

2026

Num Ring Bonds

Organic Count

2731

Rad Of Gyration

3.570333.644

Shadow Xyfrac

0.627630.64355

Shadow Xzfrac

0.579590.64163

Shadow Yzfrac

0.692550.71986

Strain Energy

28.4532.74

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

372.121426.168

Molecular Sasa

559.824637.411

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.326915.7559

Shadow Ylength

11.13329.47243

Shadow Zlength

6.32096.51327

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Admet Bbb Level

Isomeric Smiles

C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)CC/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)CC/C=C(\C)/C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)CC/C=C(\C)/C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

Molecular Savol

495.21560.015

Molecule Weight

428.52

Num Atom Classes

2630

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.52481-4.54219

Admet Solubility

-4.525-6.252

Canonical Smiles

CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

Herb Alias Names

Praeruptorin E78478-28-1[(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate3'-Angeloyl-4'-isovalerylkhellactone2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9S-(9alpha(Z),10alpha))-2-Butenoic acid, 2-methyl-,(9S,10S)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-((9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano(2,3-f)chromen-9-yl) (Z)-2-methylbut-2-enoate8,8-Dimethyl-10-((3-methylbutanoyl)oxy)-2-oxo-2H,8H,9H,10H-pyrano(2,3-H)chromen-9-yl 2-methylbut-2-enoic acid8,8-Dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl 2-methylbut-2-enoic acidHY-N6066

Minimized Energy

14.469.42

Molecular Weight

372.120426.170428.180

Molecular Volume

288.8295351.57

Molecular Weight

372.369426.459428428.5 g/mol

Num Macro Chains

Molecular Formula

C20H20O7C24H26O7C24H28O7

Molecular Formula

C20H20O7C24H26O7C24H28O7

Molecular Formula

C24H28O7

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

2731

Num Explicit Bonds

2933

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

567

Molecular Polar Sasa

121.292

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.638-5.818

Admet Ext Hepatotoxic

-1.26025-3.75235

Admet Unknown Alog P98

Molecular Surface Area

375.9449.19

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

8888.13

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.190.216

Admet Ext Ppb Applicability#Md

12.706513.6998

Fda Maximum Daily Dose (Fdamdd)

0.0610.0880.1660.3220.3630.484

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.897214.6015

Admet Ext Ppb Applicability#Mdpvalue

0.0003880.014545

Molecular Fractional Polar Surface Area

0.1960.234

Admet Ext Hepatotoxic Applicability#Md

13.10313.7134

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0000063.4e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

00.000001

Quantitative Estimate Of Drug Likeness（Qed）

0.3940.4070.464