IngredientID 29563

Peucedanocoumarin ii

C21H22O7

Relationship Network

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

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Herb: 6Ingredient: 1Target: 12Links: 18

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29563
Core Entity Id: 36042
Source Entity Count: 1
Preferred Name: Peucedanocoumarin ii
Name En
Pubchem Id: 5320509
Smiles Canonical: CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
Molecular Formula: C21H22O7
Molecular Weight: 386.4000
Inchikey: LYUZYPKZQDYMEE-JZWAJAMXSA-N
Inchi: InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
Isomeric Smiles: C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
Cas Id
Ob Score: 63.4790
Mol Logp: 3.4462
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 3
Drug Likeness: 0.4530
Polar Surface Area: 88.1300
Molecular Volume: 308.0100
Alogp: 3.5020

Names

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

Name

Peucedanocoumarin II

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Peucedanocoumarin II

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Peucedanocoumarin Ii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Peucedanocoumarin ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Peucedanocoumarin ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(E)-2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

130464-56-1

Role

alias

Source

HERB_v2

Preferred

Name

130464-56-1

Role

alias

Source

itcmdb_public

Preferred

Name

2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

AKOS040762175

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762175

Role

alias

Source

HERB_v2

Preferred

Name

BSPBio_003339

Role

alias

Source

TCMBank

Preferred

Name

CS-0148734

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0148734

Role

alias

Source

HERB_v2

Preferred

Name

DA-66594

Role

alias

Source

HERB_v2

Preferred

Name

DA-66594

Role

alias

Source

itcmdb_public

Preferred

Name

DivK1c_007010

Role

alias

Source

TCMBank

Preferred

Name

FS-7779

Role

alias

Source

HERB_v2

Preferred

Name

FS-7779

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8615

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8615

Role

alias

Source

HERB_v2

Preferred

Name

KBio1_001954

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001992

Role

alias

Source

TCMBank

Preferred

Name

KBio2_004560

Role

alias

Source

TCMBank

Preferred

Name

KBio2_007128

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002559

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002293

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001992

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001932

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066830.P001

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000730

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1504160

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000914

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000745

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001640

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001856

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000392

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001512

Role

alias

Source

TCMBank

Preferred

Name

ZINC03984029

Role

alias

Source

TCMBank

Preferred

Name

[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] 2-methylbut-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] 2-methylbut-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

peucedanocoumarin ii

Role

alias

Source

TCMBank

Preferred

Name

Qianhucoumarin i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

qianhucoumarin i

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Peucedanocoumarin III

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Peucedanocoumarin iii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

白花前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI HUA QIAN HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Whiteflower Hogfennel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-10-yl) (E)-2-methylbut-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

130464-57-2

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762176

Role

alias

Source

HERB_v2

Preferred

Name

FS-7805

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

Pteryxin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-pteryxin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

pteryxin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

甘松

Role

TCM_name

Source

TCMBank

Preferred

Name

芨芨芹;绵毛邪蒿;密花岩凤;北方当归;漓江前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

JI JI QIN;MIAN MAO XIE HAO;MI HUA YAN FENG;BEI FANG DANG GUI;LI JIANG QIAN HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Nardostachys jatamansi

Role

TCM_name2

Source

TCMBank

Preferred

Name

GAN SONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Heart-Ieaved AIexanders ;Woolly Seseli* ;Denseflower Libanotis;Northern Angelica* ;Likiang Hogfennel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Pteryxin

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

(Z)-2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

13161-75-6

Role

alias

Source

HERB_v2

Preferred

Name

17944-23-9

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

AIDS006515

Role

alias

Source

TCMBank

Preferred

Name

C09307

Role

alias

Source

TCMBank

Preferred

Name

C1G8A9744Z

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8632

Role

alias

Source

itcmdb_public

Preferred

Name

HMS2205E19

Role

alias

Source

itcmdb_public

Preferred

Name

MLS002472948

Role

alias

Source

itcmdb_public

Preferred

Name

Pterixin

Role

alias

Source

itcmdb_public

Preferred

Name

STOCK1N-52523

Role

alias

Source

TCMBank

Preferred

Name

ZINC04081606

Role

alias

Source

TCMBank

Preferred

Name

[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (Z)-2-methylbut-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (Z)-2-methylbut-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

漓江前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

LI JIANG QIAN HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Likiang Hogfennel

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(E)-2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester(E)-2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester130464-56-12-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] esterAKOS040762175BSPBio_003339CS-0148734DA-66594DivK1c_007010FS-7779HY-N8615KBio1_001954KBio2_001992KBio2_004560KBio2_007128KBio3_002559KBioGR_002293KBioSS_001992MEGxp0_001932SDCCGMLS-0066830.P001SPBio_000730SPECTRUM1504160SpecPlus_000914Spectrum2_000745Spectrum3_001640Spectrum4_001856Spectrum5_000392Spectrum_001512ZINC03984029[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoate[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] 2-methylbut-2-enoate[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoate[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] 2-methylbut-2-enoate[(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoateQianhucoumarin iPeucedanocoumarin III白花前胡BAI HUA QIAN HUWhiteflower Hogfennel((9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-10-yl) (E)-2-methylbut-2-enoate130464-57-2AKOS040762176FS-7805[(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoatePteryxin(+)-pteryxin甘松芨芨芹;绵毛邪蒿;密花岩凤;北方当归;漓江前胡JI JI QIN;MIAN MAO XIE HAO;MI HUA YAN FENG;BEI FANG DANG GUI;LI JIANG QIAN HUNardostachys jatamansiGAN SONGHeart-Ieaved AIexanders ;Woolly Seseli* ;Denseflower Libanotis;Northern Angelica* ;Likiang Hogfennel(Z)-2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester(Z)-2-methylbut-2-enoic acid [(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester13161-75-617944-23-92-Butenoic acid, 2-methyl-, (9R,10R)-9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-10-yl ester, (2Z)-2-Butenoic acid, 2-methyl-, 9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3- ,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(Z)))-AIDS006515C09307C1G8A9744ZCHEBI:8632HMS2205E19MLS002472948PterixinSTOCK1N-52523ZINC04081606[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (Z)-2-methylbut-2-enoate[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (Z)-2-methylbut-2-enoate5.理气药(22-22)qi-regulating medicinal漓江前胡LI JIANG QIAN HULikiang Hogfennel

Cross References

Trusted external identifiers retained for this final record.

Cas

17944-23-9

Herb

HBIN039381HBIN041438HBIN039382HBIN041222HBIN041223

Npass

NPC127888NPC137910NPC198381

Tcmid

170161701718151

Tcmsp

MOL013087MOL013092

Sym Map

SMIT13785SMIT17152SMIT13790

Tcm Id

1926234961434192523497114741478157971579815799170251702623731

Pub Chem

5320509543447111509791032882686138152814255287281

Tcmbank

TCMBANKIN050293TCMBANKIN022156TCMBANKIN038750TCMBANKIN000351TCMBANKIN042159TCMBANKIN051480TCMBANKIN053924

Etcm Ingredient

Peucedanocoumarin IIPeucedanocoumarin IIIPteryxin

Itcmdb Generated

ITX-INGREDIENT-A827D72BE513ITX-INGREDIENT-9484E6765511ITX-INGREDIENT-A76E07A7C52AITX-INGREDIENT-B7799F2913E3ITX-INGREDIENT-46CB4760AECB

Attributes

Merged source attributes and domain-specific metadata.

3.99467

2.08353

2.21278

Bic

0.76119

Cic

0.81267

Phi

5.44912

Sic

0.83095

Log D

3.502

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.502

Chi 0

20.6375

Chi 1

13.1351

Chi 2

12.9481

In Ch I

InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1

Mol Wt

386.4000000000001

Pmi X

328.163

Energy

35.27

Sc 3 C

Sc 3 P

Smiles

CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

Zagreb

150

37 Flag

Chi 3 C

3.05326

Chi 3 P

10.0452

Chi V 0

16.3992

Chi V 1

8.90659

Chi V 2

7.18329

C Count

Kappa 1

22.68

Kappa 2

9.01333

Kappa 3

4.85492

Mol Log P

3.446200000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

100.603

Chi 3 Ch

Dipole X

1.2148

Dipole Y

0.49225

Dipole Z

0.09473

Iac Mean

1.4439

In Ch Ikey

LYUZYPKZQDYMEE-JZWAJAMXSA-N

Is Chiral

Ob Score

63.4789888163.47898963.479

Suppress

Tcm Name

白花前胡

Admet Bbb

-0.458

Chi V 3 C

1.44749

Chi V 3 P

4.68777

Es Sum D O

36.11

Es Sum T N

E Adj Equ

422.096

E Adj Mag

584.267

Hba Count

Hbd Count

Iac Total

72.1951

Jurs Rasa

0.78295

Jurs Rncg

0.14284

Jurs Rncs

1.37751

Jurs Rpcg

0.19629

Jurs Rpcs

1.61193

Jurs Rpsa

0.21704

Jurs Sasa

541.69

Jurs Tasa

424.12

Jurs Tpsa

117.57

Num Atoms

Num Bonds

Num Rings

Shadow Xy

100.453

Shadow Xz

52.7885

Shadow Yz

47.2011

Shadow Nu

1.99883

Tcm Name2

BAI HUA QIAN HU

V Adj Equ

305.631

V Adj Mag

354.413

Mol2 Path

/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/peucedanocoumarin II.mol2

Reference

660

Chi V 3 Ch

Dipole Mag

1.31417

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

22.662

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.2885

Kappa 2 Am

7.52028

Kappa 3 Am

3.91077

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

3.46

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.615

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

4.534

Es Sum Dss C

-1.266

Es Sum S Ch3

8.078

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-262.002

Jurs Dpsa 3

49.1565

Jurs Fnsa 1

0.74183

Jurs Fnsa 2

-1.74943

Jurs Fnsa 3

-0.07442

Jurs Fpsa 1

0.25816

Jurs Fpsa 2

0.38201

Jurs Fpsa 3

0.01633

Jurs Pnsa 1

401.846

Jurs Pnsa 2

-947.644

Jurs Pnsa 3

-40.3104

Jurs Ppsa 1

139.844

Jurs Ppsa 3

8.84609

Jurs Wnsa 1

217.676

Jurs Wnsa 2

-513.329

Jurs Wnsa 3

-21.8357

Jurs Wpsa 1

75.7519

Jurs Wpsa 3

4.79184

Num Pi Bonds

Tcm Name En

Whiteflower Hogfennel

Level1 Name

5.理气药(22-22)

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

-1.958

Es Sum Sss Nh

Es Sum Ssss C

-0.99

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.502

Admet Ext Ppb

0.006775

Drug Likeness

0.453

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

3.32421

Shadow Xyfrac

0.6664

Shadow Xzfrac

0.58477

Shadow Yzfrac

0.6259

Strain Energy

29.5

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

386.137

Molecular Sasa

577.068

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.4327

Shadow Ylength

11.2217

Shadow Zlength

6.72026

Level1 Name En

qi-regulating medicinal

Admet Bbb Level

Isomeric Smiles

C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

Molecular Savol

508.244

Molecule Weight

386.43

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.56169

Admet Solubility

-4.978

Canonical Smiles

CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

Herb Alias Names

130464-56-1[(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate((9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-10-yl) (Z)-2-methylbut-2-enoateHY-N8615AKOS040762175FS-7779DA-66594CS-0148734

Minimized Energy

5.77

Molecular Weight

386.140

Molecular Volume

308.01

Molecular Weight

386.4 g/mol

Num Macro Chains

Molecular Formula

C21H22O7

Molecular Formula

C21H22O7

Molecular Formula

C21H22O7

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

13785.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

121.292

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.821

Admet Ext Hepatotoxic

-3.09112

Admet Unknown Alog P98

Molecular Surface Area

397.3

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

88.13

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.21

Admet Ext Ppb Applicability#Md

13.225

Fda Maximum Daily Dose (Fdamdd)

0.078

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.3056

Admet Ext Ppb Applicability#Mdpvalue

0.002524

Molecular Fractional Polar Surface Area

0.221

Admet Ext Hepatotoxic Applicability#Md

13.6357

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1.2e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

Quantitative Estimate Of Drug Likeness（Qed）

0.453