IngredientID 10602

Ammidin

C16H14O4

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: 8Target: 12Links: 33

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10602
Core Entity Id: 14947
Source Entity Count: 1
Preferred Name: Ammidin
Name En
Pubchem Id: 10212
Smiles Canonical: CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C
Molecular Formula: C16H14O4
Molecular Weight: 270.2840
Inchikey: OLOOJGVNMBJLLR-UHFFFAOYSA-N
Inchi: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Isomeric Smiles: CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C
Cas Id: 482-44-0
Ob Score: 34.5486
Mol Logp: 3.8842
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.5350
Polar Surface Area: 48.6700
Molecular Volume: 209.2200
Alogp: 3.6520

Names

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

Name

Ammidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ammidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ammidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ammidin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

482-44-0

Role

alias

Source

HERB_v2

Preferred

Name

482-44-0

Role

alias

Source

itcmdb_public

Preferred

Name

8-Isoamylenoxypsoralen

Role

alias

Source

itcmdb_public

Preferred

Name

8-Isoamylenoxypsoralen

Role

alias

Source

HERB_v2

Preferred

Name

8-Isopentenyloxypsoralene

Role

alias

Source

itcmdb_public

Preferred

Name

8-Isopentenyloxypsoralene

Role

alias

Source

HERB_v2

Preferred

Name

9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

IMPERATORIN

Role

alias

Source

HERB_v2

Preferred

Name

IMPERATORIN

Role

alias

Source

itcmdb_public

Preferred

Name

Marmelide

Role

alias

Source

HERB_v2

Preferred

Name

Marmelide

Role

alias

Source

itcmdb_public

Preferred

Name

Marmelosin

Role

alias

Source

HERB_v2

Preferred

Name

Marmelosin

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 402949

Role

alias

Source

HERB_v2

Preferred

Name

NSC 402949

Role

alias

Source

itcmdb_public

Preferred

Name

Pentosalen

Role

alias

Source

HERB_v2

Preferred

Name

Pentosalen

Role

alias

Source

itcmdb_public

Preferred

Name

白芷;防风

Role

TCM_name

Source

TCMBank

Preferred

Name

Angelica dahurica;Saposhnikovia divaricata

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

Name

羌活

Role

TCM_name

Source

TCMBank

Preferred

Name

宽叶羌活 Notopterygium forbesii

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rhizoma et Radix Notopterygii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

前胡

Role

TCM_name

Source

TCMBank

Preferred

Name

Peucedanum praeruptorum

Role

TCM_name2

Source

TCMBank

Preferred

Name

QIAN HU

Role

TCM_name_en

Source

TCMBank

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

Name

482I440

Role

alias

Source

TCMBank

Preferred

Name

5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, delta-lactone

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-8-(1,1-dimethylallyl)psoralen

Role

alias

Source

TCMBank

Preferred

Name

6-Hydroxy-7-(3-methyl-2-butenyloxy)-5-benzofuranacrylic acid omega-lactone

Role

alias

Source

TCMBank

Preferred

Name

70102-00-0

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3, 9-[(3-methyl-2-butenyl)oxy]-

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]-

Role

alias

Source

TCMBank

Preferred

Name

8-(3-Methyl-2-butenyloxy)psoralen

Role

alias

Source

TCMBank

Preferred

Name

8-Prenyloxypsoralen

Role

alias

Source

TCMBank

Preferred

Name

8-isopent-2-enyloxy-6,7-furanocoumarin

Role

alias

Source

TCMBank

Preferred

Name

8-isopentenyloxypsoralen

Role

alias

Source

TCMBank

Preferred

Name

9-(3-Methyl-2-butenyloxy)-7-oxofuro[3,2-g]chromene

Role

alias

Source

TCMBank

Preferred

Name

9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

9-(3-methylbut-2-enoxy)-7-furo[3,2-g][1]benzopyranone

Role

alias

Source

TCMBank

Preferred

Name

9-(3-methylbut-2-enoxy)-7-furo[3,2-g]chromenone

Role

alias

Source

TCMBank

Preferred

Name

9-(3-methylbut-2-enyloxy)furano[3,2-g]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

9-[(3-METHYL-2-BUTEN-1-YL)OXY]-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE

Role

alias

Source

TCMBank

Preferred

Name

9-[(3-Methyl-2-butenyl)-oxy]-7H-furo[3,2-g][1][benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI

Role

alias

Source

TCMBank

Preferred

Name

9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #

Role

alias

Source

TCMBank

Preferred

Name

9-[(3-Methylbut-2-enyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

9-[(3-methylbut-2-en-1-yl)oxy]-2H-furo[3,2-g]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

A827504

Role

alias

Source

TCMBank

Preferred

Name

AC-8046

Role

alias

Source

TCMBank

Preferred

Name

AC1L1UPZ

Role

alias

Source

TCMBank

Preferred

Name

ACon1_001117

Role

alias

Source

TCMBank

Preferred

Name

AI3-61725

Role

alias

Source

TCMBank

Preferred

Name

AIDS071128

Role

alias

Source

TCMBank

Preferred

Name

AKOS000277029

Role

alias

Source

TCMBank

Preferred

Name

AN-8400

Role

alias

Source

TCMBank

Preferred

Name

API0002987

Role

alias

Source

TCMBank

Preferred

Name

BDBM50308719

Role

alias

Source

TCMBank

Preferred

Name

BG01563273

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001850

Role

alias

Source

TCMBank

Preferred

Name

Bio-0346

Role

alias

Source

TCMBank

Preferred

Name

C-16983

Role

alias

Source

TCMBank

Preferred

Name

C09269

Role

alias

Source

TCMBank

Preferred

Name

CAS-482-44-0

Role

alias

Source

TCMBank

Preferred

Name

CC-29497

Role

alias

Source

TCMBank

Preferred

Name

CCG-38649

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4346

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5885

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL453805

Role

alias

Source

TCMBank

Preferred

Name

CI0030

Role

alias

Source

TCMBank

Preferred

Name

CS-5800

Role

alias

Source

TCMBank

Preferred

Name

CTK5J8942

Role

alias

Source

TCMBank

Preferred

Name

D09ROW

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_CID_28663

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_GSID_48737

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_RID_82933

Role

alias

Source

TCMBank

Preferred

Name

DTXSID8048737

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006851

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-581-1

Role

alias

Source

TCMBank

Preferred

Name

Enoxypsoralen

Role

alias

Source

TCMBank

Preferred

Name

FT-0603414

Role

alias

Source

TCMBank

Preferred

Name

HMS1922N22

Role

alias

Source

TCMBank

Preferred

Name

HMS2218G08

Role

alias

Source

TCMBank

Preferred

Name

HMS3261C08

Role

alias

Source

TCMBank

Preferred

Name

HMS3354E04

Role

alias

Source

TCMBank

Preferred

Name

HSDB 3497

Role

alias

Source

TCMBank

Preferred

Name

HY-N0285

Role

alias

Source

TCMBank

Preferred

Name

I06-0320

Role

alias

Source

TCMBank

Preferred

Name

I0904

Role

alias

Source

TCMBank

Preferred

Name

Imperatorin, >=98% (HPLC), powder

Role

alias

Source

TCMBank

Preferred

Name

Imperatorin, European Pharmacopoeia (EP) Reference Standard

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H

Role

alias

Source

TCMBank

Preferred

Name

K713N25C78

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001795

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001235

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003803

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006371

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001050

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001864

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001235

Role

alias

Source

TCMBank

Preferred

Name

LP00413

Role

alias

Source

TCMBank

Preferred

Name

LS-70737

Role

alias

Source

TCMBank

Preferred

Name

MCULE-3248623364

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000089

Role

alias

Source

TCMBank

Preferred

Name

MFCD00016881

Role

alias

Source

TCMBank

Preferred

Name

MLS000574838

Role

alias

Source

TCMBank

Preferred

Name

Marmelosin, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

MolPort-000-881-264

Role

alias

Source

TCMBank

Preferred

Name

N1859

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095209-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095209-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095209-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095209-04

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095209-05

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095209-06

Role

alias

Source

TCMBank

Preferred

Name

NCGC00169661-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00169661-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00261098-01

Role

alias

Source

TCMBank

Preferred

Name

NSC402949

Role

alias

Source

TCMBank

Preferred

Name

OLOOJGVNMBJLLR-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_407817

Role

alias

Source

TCMBank

Preferred

Name

Pentasalen, BAN

Role

alias

Source

TCMBank

Preferred

Name

Pentosalen [BAN]

Role

alias

Source

TCMBank

Preferred

Name

Q-100532

Role

alias

Source

TCMBank

Preferred

Name

SC-16643

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL50437

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066373.P001

Role

alias

Source

TCMBank

Preferred

Name

SMR000156241

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000531

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM102076

Role

alias

Source

TCMBank

Preferred

Name

SR-01000721772

Role

alias

Source

TCMBank

Preferred

Name

SR-01000721772-2

Role

alias

Source

TCMBank

Preferred

Name

ST45000841

Role

alias

Source

TCMBank

Preferred

Name

ST5308976

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000755

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000376

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000145

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001422

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000244

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000755

Role

alias

Source

TCMBank

Preferred

Name

TR-036857

Role

alias

Source

TCMBank

Preferred

Name

Tox21_113179

Role

alias

Source

TCMBank

Preferred

Name

Tox21_113179_1

Role

alias

Source

TCMBank

Preferred

Name

Tox21_500413

Role

alias

Source

TCMBank

Preferred

Name

UNII-K713N25C78

Role

alias

Source

TCMBank

Preferred

Name

W1274

Role

alias

Source

TCMBank

Preferred

Name

WLN: T C566 DO LVOTJ BO2UY1&1

Role

alias

Source

TCMBank

Preferred

Name

ZB000436

Role

alias

Source

TCMBank

Preferred

Name

ZINC00001904

Role

alias

Source

TCMBank

Preferred

Name

ZINC1904

Role

alias

Source

TCMBank

Preferred

Name

imperatorin

Role

alias

Source

TCMBank

Preferred

Name

imperatorine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

482-44-08-Isoamylenoxypsoralen8-Isopentenyloxypsoralene9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-oneIMPERATORINMarmelideMarmelosinNSC 402949Pentosalen白芷;防风Angelica dahurica;Saposhnikovia divaricata1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing羌活宽叶羌活 Notopterygium forbesiiRhizoma et Radix Notopterygii前胡Peucedanum praeruptorumQIAN HU9.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 medicinal482I4405-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, delta-lactone5-hydroxy-8-(1,1-dimethylallyl)psoralen6-Hydroxy-7-(3-methyl-2-butenyloxy)-5-benzofuranacrylic acid omega-lactone70102-00-07H-Furo[3, 9-[(3-methyl-2-butenyl)oxy]-7H-Furo[3,2-g][1]benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]-8-(3-Methyl-2-butenyloxy)psoralen8-Prenyloxypsoralen8-isopent-2-enyloxy-6,7-furanocoumarin8-isopentenyloxypsoralen9-(3-Methyl-2-butenyloxy)-7-oxofuro[3,2-g]chromene9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one9-(3-methylbut-2-enoxy)-7-furo[3,2-g][1]benzopyranone9-(3-methylbut-2-enoxy)-7-furo[3,2-g]chromenone9-(3-methylbut-2-enyloxy)furano[3,2-g]chromen-2-one9-[(3-METHYL-2-BUTEN-1-YL)OXY]-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE9-[(3-Methyl-2-butenyl)-oxy]-7H-furo[3,2-g][1][benzopyran-7-one9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #9-[(3-Methylbut-2-enyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one9-[(3-methylbut-2-en-1-yl)oxy]-2H-furo[3,2-g]chromen-2-one9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-oneA827504AC-8046AC1L1UPZACon1_001117AI3-61725AIDS071128AKOS000277029AN-8400API0002987BDBM50308719BG01563273BSPBio_001850Bio-0346C-16983C09269CAS-482-44-0CC-29497CCG-38649CCRIS 4346CHEBI:5885CHEMBL453805CI0030CS-5800CTK5J8942D09ROWDSSTox_CID_28663DSSTox_GSID_48737DSSTox_RID_82933DTXSID8048737DivK1c_006851EINECS 207-581-1EnoxypsoralenFT-0603414HMS1922N22HMS2218G08HMS3261C08HMS3354E04HSDB 3497HY-N0285I06-0320I0904Imperatorin, >=98% (HPLC), powderImperatorin, European Pharmacopoeia (EP) Reference StandardInChI=1/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2HK713N25C78KBio1_001795KBio2_001235KBio2_003803KBio2_006371KBio3_001050KBioGR_001864KBioSS_001235LP00413LS-70737MCULE-3248623364MEGxp0_000089MFCD00016881MLS000574838Marmelosin, analytical standardMolPort-000-881-264N1859NCGC00095209-01NCGC00095209-02NCGC00095209-03NCGC00095209-04NCGC00095209-05NCGC00095209-06NCGC00169661-01NCGC00169661-02NCGC00261098-01NSC402949OLOOJGVNMBJLLR-UHFFFAOYSA-NOprea1_407817Pentasalen, BANPentosalen [BAN]Q-100532SC-16643SCHEMBL50437SDCCGMLS-0066373.P001SMR000156241SPBio_000531SPECTRUM102076SR-01000721772SR-01000721772-2ST45000841ST5308976SpecPlus_000755Spectrum2_000376Spectrum3_000145Spectrum4_001422Spectrum5_000244Spectrum_000755TR-036857Tox21_113179Tox21_113179_1Tox21_500413UNII-K713N25C78W1274WLN: T C566 DO LVOTJ BO2UY1&1ZB000436ZINC00001904ZINC1904imperatorine

Cross References

Trusted external identifiers retained for this final record.

Cas

482-44-0

Herb

HBIN015866HBIN030053HBIN030055

Npass

NPC243509

Tcmid

1099924523

Tcmsp

MOL001941

Sym Map

SMIT01452SMIT02171SMIT02638SMIT02652SMIT04278

Tcm Id

3464346610721107221072310724107251072610727107281072910730107311073210733107341073510736107371073810739107401074113137131381313913140131411314213143131441314513146131471314813149131501315113152131531315413155131561315713158131591316013161138081380913810138111458514586151991520015478154791607416774167751677616777167781677916780167811678216783167841835418355183561835718358183591836018361183621836318364183651836620190201912019220193201942019520196201972019820199202002298422985

Pub Chem

10212

Tcmbank

TCMBANKIN050514TCMBANKIN052807TCMBANKIN057823TCMBANKIN058906

Etcm Ingredient

Ammidin

Itcmdb Generated

ITX-INGREDIENT-BB321F13C949ITX-INGREDIENT-028B4EE9EF4DITX-INGREDIENT-D5C4D6741825ITX-INGREDIENT-517553422507

Attributes

Merged source attributes and domain-specific metadata.

4.02192

2.0103

2.12066

Bic

0.81964

Cic

0.29999

Phi

3.25837

Sic

0.93058

Log D

3.652

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.652

Chi 0

14.1125

Chi 1

9.64786

Chi 2

8.9213

In Ch I

InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3

Mol Wt

270.284

Pmi X

173.841

Cas Id

482-44-0

Energy

44.49

Sc 3 C

Sc 3 P

Smiles

c12c(oc([H])c1[H])c(OC([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c3c(C([H])=C([H])C(=O)O3)c2[H]

Zagreb

106

37 Flag

Chi 3 C

1.4385

Chi 3 P

7.05247

Chi V 0

11.3042

Chi V 1

6.35196

Chi V 2

4.8099

C Count

Kappa 1

14.9174

Kappa 2

6.40582

Kappa 3

3.27662

Mol Log P

3.884200000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

76.046

Chi 3 Ch

Dipole X

-6.27174

Dipole Y

1.2987

Dipole Z

-0.00117

Iac Mean

1.40208

In Ch Ikey

OLOOJGVNMBJLLR-UHFFFAOYSA-N

Is Chiral

Ob Score

34.5485639434.549

Suppress

Tcm Name

白芷;防风

Admet Bbb

0.22

Chi V 3 C

0.65654

Chi V 3 P

3.00221

Es Sum D O

11.427

Es Sum T N

E Adj Equ

267.266

E Adj Mag

369.16

Hba Count

Hbd Count

Iac Total

47.6708

Jurs Rasa

0.79516

Jurs Rncg

0.22047

Jurs Rncs

2.78755

Jurs Rpcg

0.35157

Jurs Rpcs

3.56644

Jurs Rpsa

0.20483

Jurs Sasa

454.398

Jurs Tasa

361.323

Jurs Tpsa

93.0752

Num Atoms

Num Bonds

Num Rings

Shadow Xy

78.4434

Shadow Xz

36.7361

Shadow Yz

27.4728

Shadow Nu

3.83534

Tcm Name2

宽叶羌活 Notopterygium forbesii

V Adj Equ

199.966

V Adj Mag

240.215

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/imperatorin.mol2

Chi V 3 Ch

Dipole Mag

6.40478

Es Sum Aa N

Es Sum Aa O

5.446

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

11.02

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.8432

Kappa 2 Am

5.07407

Kappa 3 Am

2.46472

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

5.355

Es Sum Aa Nh

Es Sum Aaa C

1.507

Es Sum Aas C

1.699

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

5.073

Es Sum Dss C

0.748

Es Sum S Ch3

3.99

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-196.932

Jurs Dpsa 3

42.8084

Jurs Fnsa 1

0.71669

Jurs Fnsa 2

-1.09403

Jurs Fnsa 3

-0.07456

Jurs Fpsa 1

0.2833

Jurs Fpsa 2

0.23412

Jurs Fpsa 3

0.01965

Jurs Pnsa 1

325.665

Jurs Pnsa 2

-497.121

Jurs Pnsa 3

-33.8783

Jurs Ppsa 1

128.733

Jurs Ppsa 3

8.93007

Jurs Wnsa 1

147.982

Jurs Wnsa 2

-225.891

Jurs Wnsa 3

-15.3943

Jurs Wpsa 1

58.4963

Jurs Wpsa 3

4.05781

Num Pi Bonds

Tcm Name En

Angelica dahurica;Saposhnikovia divaricata

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

47.715

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

0.398

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

3.652

Admet Ext Ppb

-8.78976

Drug Likeness

0.535

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

2.96281

Shadow Xyfrac

0.60011

Shadow Xzfrac

0.82828

Shadow Yzfrac

0.8061

Strain Energy

24.69

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

270.089

Molecular Sasa

463.437

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.0425

Shadow Ylength

10.0221

Shadow Zlength

3.40059

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C

Molecular Savol

411.508

Molecule Weight

270.3

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.42238

Admet Solubility

-4.992

Canonical Smiles

CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C

Herb Alias Names

IMPERATORIN482-44-0MarmelosinPentosalen8-Isoamylenoxypsoralen8-IsopentenyloxypsoraleneMarmelideNSC 4029499-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Minimized Energy

19.8

Molecular Weight

270.090

Molecular Volume

209.22

Molecular Weight

270.28

Num Macro Chains

Molecular Formula

C16H14O4

Molecular Formula

C16H14O4

Molecular Formula

C16H14O4

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

72.2907

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.331

Admet Ext Hepatotoxic

-2.45354

Admet Unknown Alog P98

Molecular Surface Area

272.97

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

48.67

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.155

Admet Ext Ppb Applicability#Md

13.1917

Fda Maximum Daily Dose (Fdamdd)

0.215

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.2425

Admet Ext Ppb Applicability#Mdpvalue

0.002852

Molecular Fractional Polar Surface Area

0.178

Admet Ext Hepatotoxic Applicability#Md

13.5376

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

Quantitative Estimate Of Drug Likeness（Qed）

0.535