IngredientID 9881

Peltatin b

C22H22O8

Relationship Network

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Herb: 7Ingredient: 1Target: 12Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9881
Core Entity Id: 14151
Source Entity Count: 1
Preferred Name: Peltatin b
Name En
Pubchem Id: 11862128
Smiles Canonical: COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Molecular Formula: C22H22O8
Molecular Weight: 414.4100
Inchikey: HLBPOYVRLSXWJJ-NBHSMZAVSA-N
Inchi: InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18+/m0/s1
Isomeric Smiles: COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Cas Id: 518-29-6
Ob Score: 21.3668
Mol Logp: 2.6239
Num H Donors: 1
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.7640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aids045703

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Zinc01615307

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

AIDS045703

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aids045703

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Aids045703

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aids045703

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

PELTATIN B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Peltatin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Peltatin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Peltatin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ZINC01615307

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zinc01615307

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zinc01615307

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zinc01615307

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-beta-peltatin

Role

alias

Source

itcmdb_public

Preferred

Name

(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one

Role

alias

Source

TCMBank

Preferred

Name

(5aR,8aR,9S)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one

Role

alias

Source

TCMBank

Preferred

Name

(5aR,8aS,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one

Role

alias

Source

TCMBank

Preferred

Name

(5aR,8aS,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one

Role

alias

Source

HERB_v2

Preferred

Name

(5aR,8aS,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

.alpha.-Peltalin A

Role

alias

Source

TCMBank

Preferred

Name

.beta.-Peltatin

Role

alias

Source

TCMBank

Preferred

Name

.beta.-Peltatin A

Role

alias

Source

TCMBank

Preferred

Name

.beta.-Peltatin-B

Role

alias

Source

TCMBank

Preferred

Name

5-19-10-00670 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

518-29-6

Role

alias

Source

TCMBank

Preferred

Name

518-29-6

Role

alias

Source

HERB_v2

Preferred

Name

518-29-6

Role

alias

Source

itcmdb_public

Preferred

Name

AI3-50532

Role

alias

Source

TCMBank

Preferred

Name

AIDS-030810

Role

alias

Source

TCMBank

Preferred

Name

AIDS-045703

Role

alias

Source

TCMBank

Preferred

Name

BRN 0099483

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002772

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL443566

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL443566

Role

alias

Source

itcmdb_public

Preferred

Name

Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha))- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R,5aS,8aR)-

Role

alias

Source

itcmdb_public

Preferred

Name

Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R,5aS,8aR)-

Role

alias

Source

TCMBank

Preferred

Name

Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R,5aS,8aR)-

Role

alias

Source

HERB_v2

Preferred

Name

Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]-

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002260

Role

alias

Source

TCMBank

Preferred

Name

KBio2_004828

Role

alias

Source

TCMBank

Preferred

Name

KBio2_007396

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001992

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002270

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_002261

Role

alias

Source

TCMBank

Preferred

Name

NCGC00161926-01

Role

alias

Source

TCMBank

Preferred

Name

NCI60_001982

Role

alias

Source

TCMBank

Preferred

Name

NSC 24819

Role

alias

Source

TCMBank

Preferred

Name

NSC35471

Role

alias

Source

TCMBank

Preferred

Name

Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-, .gamma.-lactone

Role

alias

Source

TCMBank

Preferred

Name

PELTATIN

Role

alias

Source

HERB_v2

Preferred

Name

PELTATIN

Role

alias

Source

itcmdb_public

Preferred

Name

PELTATIN, BETA

Role

alias

Source

itcmdb_public

Preferred

Name

PELTATIN, BETA

Role

alias

Source

TCMBank

Preferred

Name

PELTATIN, BETA

Role

alias

Source

HERB_v2

Preferred

Name

Peltatin methyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Peltatin methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Peltatin methyl ether

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066768.P001

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1504739

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001096

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001925

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_001882

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001780

Role

alias

Source

TCMBank

Preferred

Name

ZINC03871713

Role

alias

Source

TCMBank

Preferred

Name

alpha-Peltalin A

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Peltalin A

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Peltatin

Role

alias

Source

HERB_v2

Preferred

Name

beta-Peltatin A

Role

alias

Source

HERB_v2

Preferred

Name

beta-Peltatin A

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Aids045703Zinc01615307(-)-beta-peltatin(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one(5aR,8aR,9S)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one(5aR,8aS,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one(5aR,8aS,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one.alpha.-Peltalin A.beta.-Peltatin.beta.-Peltatin A.beta.-Peltatin-B5-19-10-00670 (Beilstein Handbook Reference)518-29-6AI3-50532AIDS-030810AIDS-045703BRN 0099483BSPBio_002772CHEMBL443566Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha))- (9CI)Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R,5aS,8aR)-Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]-KBio2_002260KBio2_004828KBio2_007396KBio3_001992KBioGR_002270KBioSS_002261NCGC00161926-01NCI60_001982NSC 24819NSC35471Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-9-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-, .gamma.-lactonePELTATINPELTATIN, BETAPeltatin methyl etherSDCCGMLS-0066768.P001SPECTRUM1504739Spectrum3_001096Spectrum4_001925Spectrum5_001882Spectrum_001780ZINC03871713alpha-Peltalin Abeta-Peltatinbeta-Peltatin A

Cross References

Trusted external identifiers retained for this final record.

Cas

518-29-6

Herb

HBIN014931HBIN018225HBIN039095HBIN048936

Npass

NPC115281

Tcmid

1678230335

Tcmsp

MOL001717MOL001985MOL001988

Sym Map

SMIT04086SMIT04314SMIT04315SMIT19071

Tcm Id

16581165826263

Pub Chem

1186212846615592122

Tcmbank

TCMBANKIN016068TCMBANKIN034493TCMBANKIN061780

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18+/m0/s1InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17-,18-/m0/s1

Mol Wt

414.4100000000003

Cas Id

518-29-6

Smiles

COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O

Mol Log P

2.623900000000001

Version

v1,v2

In Ch Ikey

HLBPOYVRLSXWJJ-NBHSMZAVSA-NHLBPOYVRLSXWJJ-PDSMFRHLSA-NHLBPOYVRLSXWJJ-UZCIPKQKSA-N

Ob Score

21.36682521.3668253421.36724.07224.0724337424.07243456.37856.37804356.37804345

Suppress

Num Hdonors

Drug Likeness

0.764

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=OCOC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=OCOC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O

Molecule Weight

414.44

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O

Herb Alias Names

CHEMBL443566(5aR,8aS,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-oneFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R,5aS,8aR)-

Molecular Weight

414.4 g/mol414.41

Molecular Formula

C22H22O8

Molecular Formula

C22H22O8

Num Rotatable Bonds