IngredientID 4567

3-isomangostin

C24H26O6

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Herb: 4Ingredient: 1Target: 2Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4567
Core Entity Id: 8267
Source Entity Count: 1
Preferred Name: 3-isomangostin
Name En
Pubchem Id: 13873655
Smiles Canonical: CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C
Molecular Formula: C24H26O6
Molecular Weight: 410.4660
Inchikey: KJCDBAVVDILRMP-UHFFFAOYSA-N
Inchi: InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3
Isomeric Smiles: CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C
Cas Id
Ob Score
Mol Logp: 4.9783
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 3
Drug Likeness: 0.4680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-Isomangostin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-Isomangostin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-isomangostin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-isomangostin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

倒捻子

Role

TCM_name

Source

TCMBank

Preferred

Name

DAO NIAN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Mangosteen

Role

TCM_name_en

Source

TCMBank

Preferred

Name

19275-46-8

Role

alias

Source

itcmdb_public

Preferred

Name

19275-46-8

Role

alias

Source

HERB_v2

Preferred

Name

2H,6H-Pyrano[3,2-b]xanthen-6-one, 3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H,6H-Pyrano[3,2-b]xanthen-6-one, 3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2RCN2CT95D

Role

alias

Source

itcmdb_public

Preferred

Name

2RCN2CT95D

Role

alias

Source

HERB_v2

Preferred

Name

3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2h,6h-pyrano[3,2-b]xanthen-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2h,6h-pyrano[3,2-b]xanthen-6-one

Role

alias

Source

HERB_v2

Preferred

Name

5,9-DIHYDROXY-8-METHOXY-2,2-DIMETHYL-7-(3-METHYLBUT-2-EN-1-YL)-2,3,4,6-TETRAHYDRO-1,11-DIOXATETRACEN-6-ONE

Role

alias

Source

itcmdb_public

Preferred

Name

5,9-DIHYDROXY-8-METHOXY-2,2-DIMETHYL-7-(3-METHYLBUT-2-EN-1-YL)-2,3,4,6-TETRAHYDRO-1,11-DIOXATETRACEN-6-ONE

Role

alias

Source

HERB_v2

Preferred

Name

5,9-Dihydroxy-8-Methoxy-2,2-Dimethyl-7-(3-Methylbut-2-En-1-Yl)-3,4-Dihydro-2h,6h-Pyrano[3,2-B]xanthen-6-One

Role

alias

Source

HERB_v2

Preferred

Name

5,9-Dihydroxy-8-Methoxy-2,2-Dimethyl-7-(3-Methylbut-2-En-1-Yl)-3,4-Dihydro-2h,6h-Pyrano[3,2-B]xanthen-6-One

Role

alias

Source

itcmdb_public

Preferred

Name

5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano(3,2-b)xanthen-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464119

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464119

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

倒捻子DAO NIAN ZIMangosteen19275-46-82H,6H-Pyrano[3,2-b]xanthen-6-one, 3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2RCN2CT95D3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2h,6h-pyrano[3,2-b]xanthen-6-one5,9-DIHYDROXY-8-METHOXY-2,2-DIMETHYL-7-(3-METHYLBUT-2-EN-1-YL)-2,3,4,6-TETRAHYDRO-1,11-DIOXATETRACEN-6-ONE5,9-Dihydroxy-8-Methoxy-2,2-Dimethyl-7-(3-Methylbut-2-En-1-Yl)-3,4-Dihydro-2h,6h-Pyrano[3,2-B]xanthen-6-One5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano(3,2-b)xanthen-6-one5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-oneCHEMBL464119

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN008766

Npass

NPC236521

Tcmid

11524

Pub Chem

13873655

Tcmbank

TCMBANKIN047190

Etcm Ingredient

3-Isomangostin

Itcmdb Generated

ITX-INGREDIENT-DDDD25282D8A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

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

Mol Wt

410.4660000000002

Mol Log P

4.978300000000006

In Ch Ikey

KJCDBAVVDILRMP-UHFFFAOYSA-N

Tcm Name

倒捻子

Tcm Name2

DAO NIAN ZI

Mol2 Path

/TCM_database/2007_3d_all/11527.mol2

Reference

3066, 4422

Num Hdonors

Tcm Name En

Mangosteen

Drug Likeness

0.468

Num Hacceptors

Isomeric Smiles

CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C

Canonical Smiles

CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C

Herb Alias Names

19275-46-85,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-oneCHEMBL4641192H,6H-Pyrano[3,2-b]xanthen-6-one, 3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2h,6h-pyrano[3,2-b]xanthen-6-one5,9-DIHYDROXY-8-METHOXY-2,2-DIMETHYL-7-(3-METHYLBUT-2-EN-1-YL)-2,3,4,6-TETRAHYDRO-1,11-DIOXATETRACEN-6-ONE5,9-Dihydroxy-8-Methoxy-2,2-Dimethyl-7-(3-Methylbut-2-En-1-Yl)-3,4-Dihydro-2h,6h-Pyrano[3,2-B]xanthen-6-One5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano(3,2-b)xanthen-6-one2RCN2CT95D

Molecular Weight

410.170

Molecular Weight

410.5 g/mol

Molecular Formula

C24H26O6

Molecular Formula

C24H26O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.582

Quantitative Estimate Of Drug Likeness（Qed）

0.581