IngredientID 12467

Mangostin

C23H24O6

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Herb: 8Ingredient: 1Reference: 3Target: 13Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12467
Core Entity Id: 17026
Source Entity Count: 1
Preferred Name: Mangostin
Name En
Pubchem Id: 5281650
Smiles Canonical: CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C
Molecular Formula: C23H24O6
Molecular Weight: 396.4390
Inchikey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Inchi: InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
Isomeric Smiles: CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C
Cas Id: 6147-11-01
Ob Score: 24.3990
Mol Logp: 4.7860
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.2870
Polar Surface Area: 96.2200
Molecular Volume: 333.3900
Alogp: 5.9350

Names

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

Name

Mangostin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Mangostin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Β-mangostin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

β-mangostin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

γ-Mangostin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

甜山竹子;倒捻子;藤黄;黄牛木

Role

TCM_name

Source

TCMBank

Preferred

Name

TIAN SHAN ZHU ZI;DAO NIAN ZI;TENG HUANG;HUANG NIU MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dulcin Garcinia*;Mangosteen;Gamboge Tree Resin;Common Oxwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6-Trihydroxy-7-methoxy-2,8-bis(3,3-dimethylallyl)xanthone

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2-enyl)-xanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Trihydroxy-7-methoxy-2,8-di(3-methyl-2-butenyl)xanthone

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-xanthenone

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9H-xanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthone

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-trihydroxy-7-methoxy-2,8-diprenylxanthone

Role

alias

Source

TCMBank

Preferred

Name

1,6-DIHYDROXY-3,7-DIMETHOXY-2,8-BIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-DIHYDROXY-3,7-DIMETHOXY-2,8-BIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE

Role

alias

Source

HERB_v2

Preferred

Name

1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-Dihydroxy-3,7-dimethoxy-2,8-diprenylxanthone

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-Dihydroxy-3,7-dimethoxy-2,8-diprenylxanthone

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,7-bis(3-methylbut-2-enyl)-3,6,8-trihydroxy-2-methoxyxanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

147M111

Role

alias

Source

TCMBank

Preferred

Name

2-methoxy-1,7-bis(3-methylbut-2-enyl)-3,6,8-tris(oxidanyl)xanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

20931-37-7

Role

alias

Source

itcmdb_public

Preferred

Name

20931-37-7

Role

alias

Source

HERB_v2

Preferred

Name

31271-07-5

Role

alias

Source

HERB_v2

Preferred

Name

31271-07-5

Role

alias

Source

itcmdb_public

Preferred

Name

4-(4-Aminoethyl)Morpholine

Role

alias

Source

TCMBank

Preferred

Name

4CN-1087

Role

alias

Source

TCMBank

Preferred

Name

6147-11-1

Role

alias

Source

HERB_v2

Preferred

Name

6147-11-1

Role

alias

Source

TCMBank

Preferred

Name

6147-11-1

Role

alias

Source

itcmdb_public

Preferred

Name

7-o-methyl-4-desprenylcostatin

Role

alias

Source

itcmdb_public

Preferred

Name

7-o-methyl-4-desprenylcostatin

Role

alias

Source

HERB_v2

Preferred

Name

9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-

Role

alias

Source

TCMBank

Preferred

Name

9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-

Role

alias

Source

TCMBank

Preferred

Name

9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

9H-Xanthen-9-one,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-

Role

alias

Source

TCMBank

Preferred

Name

??Mangostin

Role

alias

Source

itcmdb_public

Preferred

Name

??Mangostin

Role

alias

Source

HERB_v2

Preferred

Name

A833244

Role

alias

Source

TCMBank

Preferred

Name

AC-6089

Role

alias

Source

TCMBank

Preferred

Name

AC1NQYTD

Role

alias

Source

TCMBank

Preferred

Name

ACT09245

Role

alias

Source

TCMBank

Preferred

Name

AIDS-010791

Role

alias

Source

TCMBank

Preferred

Name

AIDS-180902

Role

alias

Source

TCMBank

Preferred

Name

AJ-54080

Role

alias

Source

TCMBank

Preferred

Name

AK-693/21096021

Role

alias

Source

TCMBank

Preferred

Name

AK105375

Role

alias

Source

TCMBank

Preferred

Name

AKOS015912806

Role

alias

Source

TCMBank

Preferred

Name

AN-10378

Role

alias

Source

TCMBank

Preferred

Name

ANW-73224

Role

alias

Source

TCMBank

Preferred

Name

AX8053706

Role

alias

Source

TCMBank

Preferred

Name

Alpha-Mangostin, 95%

Role

alias

Source

HERB_v2

Preferred

Name

Alpha-Mangostin, 95%

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50214969

Role

alias

Source

TCMBank

Preferred

Name

BIDD:ER0576

Role

alias

Source

TCMBank

Preferred

Name

BRD-K11991978-001-02-6

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002933

Role

alias

Source

TCMBank

Preferred

Name

C10080

Role

alias

Source

TCMBank

Preferred

Name

CCG-36465

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:67547

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67547

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:67547

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67548

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67548

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL260553

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL260553

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL261706

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL261706

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL323197

Role

alias

Source

TCMBank

Preferred

Name

CS-6435

Role

alias

Source

TCMBank

Preferred

Name

CTK8C4814

Role

alias

Source

TCMBank

Preferred

Name

D02ZPE

Role

alias

Source

TCMBank

Preferred

Name

D06PRC

Role

alias

Source

TCMBank

Preferred

Name

DB-053898

Role

alias

Source

TCMBank

Preferred

Name

DS-3359

Role

alias

Source

TCMBank

Preferred

Name

DTXSID00210420

Role

alias

Source

TCMBank

Preferred

Name

DTXSID40420546

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40420546

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50185194

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50185194

Role

alias

Source

HERB_v2

Preferred

Name

DivK1c_006670

Role

alias

Source

TCMBank

Preferred

Name

FT-0635997

Role

alias

Source

TCMBank

Preferred

Name

G7HS6P8ZEC

Role

alias

Source

itcmdb_public

Preferred

Name

G7HS6P8ZEC

Role

alias

Source

HERB_v2

Preferred

Name

GNRIZKKCNOBBMO-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

HSDB 8103

Role

alias

Source

TCMBank

Preferred

Name

HY-N0328

Role

alias

Source

TCMBank

Preferred

Name

I14-4849

Role

alias

Source

TCMBank

Preferred

Name

KB-216381

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001614

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002206

Role

alias

Source

TCMBank

Preferred

Name

KBio2_004774

Role

alias

Source

TCMBank

Preferred

Name

KBio2_007342

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002153

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002529

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_002206

Role

alias

Source

TCMBank

Preferred

Name

KS-00000LYA

Role

alias

Source

TCMBank

Preferred

Name

M2793

Role

alias

Source

TCMBank

Preferred

Name

MCULE-1080742368

Role

alias

Source

TCMBank

Preferred

Name

MFCD00135200

Role

alias

Source

TCMBank

Preferred

Name

Mangostin, a-Mangostin

Role

alias

Source

TCMBank

Preferred

Name

Mangostine

Role

alias

Source

TCMBank

Preferred

Name

Mangostine

Role

alias

Source

itcmdb_public

Preferred

Name

Mangostine

Role

alias

Source

HERB_v2

Preferred

Name

MolPort-001-736-566

Role

alias

Source

TCMBank

Preferred

Name

N1590

Role

alias

Source

TCMBank

Preferred

Name

N2590

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017251-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017251-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017251-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017251-04

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017251-05

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095730-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095730-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095730-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00178385-01

Role

alias

Source

TCMBank

Preferred

Name

NSC-139154

Role

alias

Source

TCMBank

Preferred

Name

NSC-30552

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-30552

Role

alias

Source

TCMBank

Preferred

Name

NSC-30552

Role

alias

Source

HERB_v2

Preferred

Name

NSC27593

Role

alias

Source

TCMBank

Preferred

Name

Normangostin

Role

alias

Source

HERB_v2

Preferred

Name

Normangostin

Role

alias

Source

itcmdb_public

Preferred

Name

Q-100010

Role

alias

Source

TCMBank

Preferred

Name

SC-86167

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL354735

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066796.P001

Role

alias

Source

TCMBank

Preferred

Name

SPBio_001659

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1504015

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1505128

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002649

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002649-1

Role

alias

Source

TCMBank

Preferred

Name

ST057241

Role

alias

Source

TCMBank

Preferred

Name

ST24036751

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000574

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_001620

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001297

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001911

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000622

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001726

Role

alias

Source

TCMBank

Preferred

Name

TNP00140

Role

alias

Source

TCMBank

Preferred

Name

TR-021173

Role

alias

Source

TCMBank

Preferred

Name

U6RIV93RU1

Role

alias

Source

itcmdb_public

Preferred

Name

U6RIV93RU1

Role

alias

Source

TCMBank

Preferred

Name

U6RIV93RU1

Role

alias

Source

HERB_v2

Preferred

Name

UNII-G7HS6P8ZEC

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-G7HS6P8ZEC

Role

alias

Source

HERB_v2

Preferred

Name

UNII-U6RIV93RU1

Role

alias

Source

TCMBank

Preferred

Name

W2645

Role

alias

Source

TCMBank

Preferred

Name

Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-

Role

alias

Source

TCMBank

Preferred

Name

Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Xanthen-9-one,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-

Role

alias

Source

TCMBank

Preferred

Name

ZINC03925288

Role

alias

Source

TCMBank

Preferred

Name

ZINC5430812

Role

alias

Source

TCMBank

Preferred

Name

a-Mangostin

Role

alias

Source

TCMBank

Preferred

Name

alpha-Mangostin

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Mangostin

Role

alias

Source

TCMBank

Preferred

Name

alpha-Mangostin

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Mangostin, >=98% (HPLC)

Role

alias

Source

TCMBank

Preferred

Name

b-Mangostin

Role

alias

Source

HERB_v2

Preferred

Name

b-Mangostin

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Mangostin

Role

alias

Source

HERB_v2

Preferred

Name

beta-Mangostin

Role

alias

Source

itcmdb_public

Preferred

Name

gamma-Mangostin

Role

alias

Source

itcmdb_public

Preferred

Name

gamma-Mangostin

Role

alias

Source

HERB_v2

Preferred

Name

mangostin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Β-mangostinγ-Mangostin甜山竹子;倒捻子;藤黄;黄牛木TIAN SHAN ZHU ZI;DAO NIAN ZI;TENG HUANG;HUANG NIU MUDulcin Garcinia*;Mangosteen;Gamboge Tree Resin;Common Oxwood1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one1,3,6-Trihydroxy-7-methoxy-2,8-bis(3,3-dimethylallyl)xanthone1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2-enyl)-xanthen-9-one1,3,6-Trihydroxy-7-methoxy-2,8-di(3-methyl-2-butenyl)xanthone1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-xanthenone1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9H-xanthen-9-one1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthone1,3,6-trihydroxy-7-methoxy-2,8-diprenylxanthone1,6-DIHYDROXY-3,7-DIMETHOXY-2,8-BIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one1,6-Dihydroxy-3,7-dimethoxy-2,8-diprenylxanthone1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one1,7-bis(3-methylbut-2-enyl)-3,6,8-trihydroxy-2-methoxyxanthen-9-one147M1112-methoxy-1,7-bis(3-methylbut-2-enyl)-3,6,8-tris(oxidanyl)xanthen-9-one20931-37-731271-07-54-(4-Aminoethyl)Morpholine4CN-10876147-11-17-o-methyl-4-desprenylcostatin9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- (9CI)9H-Xanthen-9-one,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-??MangostinA833244AC-6089AC1NQYTDACT09245AIDS-010791AIDS-180902AJ-54080AK-693/21096021AK105375AKOS015912806AN-10378ANW-73224AX8053706Alpha-Mangostin, 95%BDBM50214969BIDD:ER0576BRD-K11991978-001-02-6BSPBio_002933C10080CCG-36465CHEBI:67547CHEBI:67548CHEMBL260553CHEMBL261706CHEMBL323197CS-6435CTK8C4814D02ZPED06PRCDB-053898DS-3359DTXSID00210420DTXSID40420546DTXSID50185194DivK1c_006670FT-0635997G7HS6P8ZECGNRIZKKCNOBBMO-UHFFFAOYSA-NHSDB 8103HY-N0328I14-4849KB-216381KBio1_001614KBio2_002206KBio2_004774KBio2_007342KBio3_002153KBioGR_002529KBioSS_002206KS-00000LYAM2793MCULE-1080742368MFCD00135200Mangostin, a-MangostinMangostineMolPort-001-736-566N1590N2590NCGC00017251-01NCGC00017251-02NCGC00017251-03NCGC00017251-04NCGC00017251-05NCGC00095730-01NCGC00095730-02NCGC00095730-03NCGC00178385-01NSC-139154NSC-30552NSC27593NormangostinQ-100010SC-86167SCHEMBL354735SDCCGMLS-0066796.P001SPBio_001659SPECTRUM1504015SPECTRUM1505128SR-05000002649SR-05000002649-1ST057241ST24036751SpecPlus_000574Spectrum2_001620Spectrum3_001297Spectrum4_001911Spectrum5_000622Spectrum_001726TNP00140TR-021173U6RIV93RU1UNII-G7HS6P8ZECUNII-U6RIV93RU1W2645Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- (8CI)Xanthen-9-one,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-ZINC03925288ZINC5430812a-Mangostinalpha-Mangostinalpha-Mangostin, >=98% (HPLC)b-Mangostinbeta-Mangostingamma-Mangostin

Cross References

Trusted external identifiers retained for this final record.

Cas

6147-11-1

Hit

C0205

Herb

HBIN018187HBIN034405HBIN049149

Npass

NPC142339NPC14353NPC228785

Tcmid

134851348613487

Tcmsp

MOL000195

Sym Map

SMIT02843SMIT16429

Tcm Id

19077

Pub Chem

528165054640785495925

Tcmbank

TCMBANKIN002356TCMBANKIN037983TCMBANKIN041904TCMBANKIN052977

Etcm Ingredient

Mangostinγ-Mangostin

Itcmdb Generated

ITX-INGREDIENT-22B9664460A4ITX-INGREDIENT-3707E8EB28D0ITX-INGREDIENT-BE88889FE0C7

Attributes

Merged source attributes and domain-specific metadata.

3.62667

2.16175

2.25219

Bic

0.67692

Cic

1.28021

Phi

6.35542

Sic

0.73909

Log D

5.933

Sc 0

Sc 1

Sc 2

Alog P

5.935

Chi 0

22.1624

Chi 1

14.15

Chi 2

13.397

In Ch I

InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3

Mol Wt

396.4390000000001410.4660000000002424.4930000000002

Pmi X

267.763

Energy

79.82

Sc 3 C

Sc 3 P

Smiles

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)CCC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)O)CC=C(C)C)O)CCC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)OC)Cc1(O[H])c([H])c(Oc(c([H])c(O[H])c(OC([H])([H])[H])c2C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c2C3=O)c3c(O[H])c1C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]

Zagreb

158

Chi 3 C

2.6366

Chi 3 P

10.6722

Chi V 0

17.79

Chi V 1

9.65122

Chi V 2

7.779

Kappa 1

24.6387

Kappa 2

10.2924

Kappa 3

5.16796

Mol Log P

4.7860000000000045.0890000000000045.392000000000006

Sc 3 Ch

Version

v1,v2

Alog P Mr

116.847

Chi 3 Ch

Dipole X

-1.62461

Dipole Y

-3.74694

Dipole Z

0.08612

Iac Mean

1.38306

In Ch Ikey

GNRIZKKCNOBBMO-UHFFFAOYSA-NVEZXFTKZUMARDU-UHFFFAOYSA-NYRKKJHJIWCRNCW-UHFFFAOYSA-N

Is Chiral

Ob Score

24.39924.3994479324.399448

Suppress

Tcm Name

甜山竹子;倒捻子;藤黄;黄牛木

Chi V 3 C

1.28404

Chi V 3 P

4.9758

Es Sum D O

13.48

Es Sum T N

E Adj Equ

453.058

E Adj Mag

616.131

Hba Count

Hbd Count

Iac Total

77.4516

Jurs Rasa

0.74017

Jurs Rncg

0.14239

Jurs Rncs

5.24852

Jurs Rpcg

0.20323

Jurs Rpcs

1.5708

Jurs Rpsa

0.25982

Jurs Sasa

625.212

Jurs Tasa

462.764

Jurs Tpsa

162.448

Num Atoms

Num Bonds

Num Rings

Shadow Xy

119.66

Shadow Xz

58.4317

Shadow Yz

36.0652

Shadow Nu

3.96262

Tcm Name2

TIAN SHAN ZHU ZI;DAO NIAN ZI;TENG HUANG;HUANG NIU MU

V Adj Equ

333.051

V Adj Mag

384

Mol2 Path

/TCM_database/2003_3d_all/5183.mol2/TCM_database/2007_3d_all/13493.mol2/TCM_database/2007_3d_all/13494.mol2

Reference

1619, 3066, 4358, 4422, 4423, 47151619, 3066, 4358, 4715658, 1619, 3066, 4358, 4422, 4423, 4715, 5319

Chi V 3 Ch

Dipole Mag

4.08488

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

31.585

Es Sum Ss O

11.176

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

22.0837

Kappa 2 Am

8.63365

Kappa 3 Am

4.17197

Num Hdonors

234

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

2.632

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.705

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.765

Es Sum Dss C

1.608

Es Sum S Ch3

9.095

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-270.169

Jurs Dpsa 3

75.5023

Jurs Fnsa 1

0.71606

Jurs Fnsa 2

-1.81244

Jurs Fnsa 3

-0.10678

Jurs Fpsa 1

0.28393

Jurs Fpsa 2

0.28064

Jurs Fpsa 3

0.01398

Jurs Pnsa 1

447.69

Jurs Pnsa 2

-1133.16

Jurs Pnsa 3

-66.7583

Jurs Ppsa 1

177.522

Jurs Ppsa 3

8.74398

Jurs Wnsa 1

279.901

Jurs Wnsa 2

-708.462

Jurs Wnsa 3

-41.7381

Jurs Wpsa 1

110.989

Jurs Wpsa 3

5.46684

Num Pi Bonds

Tcm Name En

Dulcin Garcinia*;Mangosteen;Gamboge Tree Resin;Common Oxwood

Admet Psa 2 D

97.607

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

0.618

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

5.935

Admet Ext Ppb

2.78524

Drug Likeness

0.2870.40.407

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

3.6359

Shadow Xyfrac

0.60066

Shadow Xzfrac

0.70903

Shadow Yzfrac

0.71739

Strain Energy

66.17

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

410.173

Molecular Sasa

637.986

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

18.071

Shadow Ylength

11.0238

Shadow Zlength

4.56037

Admet Bbb Level

Isomeric Smiles

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)CCC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)CCC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC=C(C)C)OC)O)OC)C

Molecular Savol

560.113

Molecule Weight

410.5

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.870279

Admet Solubility

-6.152

Canonical Smiles

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)CCC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)CCC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC=C(C)C)OC)O)OC)C

Herb Alias Names

beta-Mangostin20931-37-7b-Mangostin1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-oneCHEMBL261706DTXSID404205461,6-Dihydroxy-3,7-dimethoxy-2,8-diprenylxanthone1,6-DIHYDROXY-3,7-DIMETHOXY-2,8-BIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE1,6-Dihydroxy-3,7-dimethoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one??Mangostin

Minimized Energy

13.65

Molecular Weight

396.160410.170

Molecular Volume

333.39

Molecular Weight

410.46410.5 g/mol

Num Macro Chains

Molecular Formula

C23H24O6C24H26O6

Molecular Formula

C23H24O6C24H26O6C25H28O6

Molecular Formula

C23H24O6C24H26O6C25H28O6

Num Rotatable Bonds

456

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2843.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

162.057

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.59

Admet Ext Hepatotoxic

1.40136

Admet Unknown Alog P98

Molecular Surface Area

433.55

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

96.22

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.254

Admet Ext Ppb Applicability#Md

11.7895

Fda Maximum Daily Dose (Fdamdd)

0.6110.648

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.4363

Admet Ext Ppb Applicability#Mdpvalue

0.147311

Molecular Fractional Polar Surface Area

0.221

Admet Ext Hepatotoxic Applicability#Md

12.5143

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000001

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000018

Quantitative Estimate Of Drug Likeness（Qed）

0.3920.460