IngredientID 12497

Beta-peltatin glucoside

C28H32O13

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12497
Core Entity Id: 17059
Source Entity Count: 1
Preferred Name: Beta-peltatin glucoside
Name En
Pubchem Id: 6325789
Smiles Canonical: O1c(c(O[C@]([H])(O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c(C([H])([H])[C@@]([H])(C([H])([H])OC3=O)[C@@]3([H])[C@]4([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c5OC ([H])([H])[H])c5[H])c4c6[H])c6OC1([H])[H]
Molecular Formula: C28H32O13
Molecular Weight: 576.5510
Inchikey: PAIASCMUTMHGHU-WELBBKRVSA-N
Inchi: InChI=1S/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18+,19+,20-,21+,22-,23+,28-/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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)COC3=O
Cas Id
Ob Score
Mol Logp: 0.0970
Num H Donors: 4
Num H Acceptors: 13
Num Rotatable Bonds: 7
Drug Likeness: 0.3270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Beta-peltatin glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-peltatin glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

beta-Peltatin glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-Peltatin glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

盾叶鬼臼

Role

TCM_name

Source

TCMBank

Preferred

Name

DUN YE GUI JIU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common MayappIe

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-beta-Peltatin-5-o-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-beta-Peltatin-5-o-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

11024-59-2

Role

alias

Source

HERB_v2

Preferred

Name

11024-59-2

Role

alias

Source

itcmdb_public

Preferred

Name

1673AQJ022

Role

alias

Source

itcmdb_public

Preferred

Name

1673AQJ022

Role

alias

Source

HERB_v2

Preferred

Name

Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 10-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR)-

Role

alias

Source

itcmdb_public

Preferred

Name

Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 10-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR)-

Role

alias

Source

HERB_v2

Preferred

Name

NSC-163025

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-163025

Role

alias

Source

HERB_v2

Preferred

Name

UNII-1673AQJ022

Role

alias

Source

HERB_v2

Preferred

Name

UNII-1673AQJ022

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Peltatin-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-Peltatin-beta-D-glucoside [MI]

Role

alias

Source

HERB_v2

Preferred

Name

beta-Peltatin-beta-D-glucoside [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Peltatin-beta-D-glucoside, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Peltatin-o-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-Peltatin-o-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

β-peltatin glucoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

盾叶鬼臼DUN YE GUI JIUCommon MayappIe(-)-beta-Peltatin-5-o-beta-D-glucopyranoside11024-59-21673AQJ022Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 10-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR)-NSC-163025UNII-1673AQJ022beta-Peltatin-beta-D-glucosidebeta-Peltatin-beta-D-glucoside [MI]beta-Peltatin-beta-D-glucoside, (-)-beta-Peltatin-o-beta-D-glucopyranosideβ-peltatin glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018227

Npass

NPC222531

Tcmid

1678430333

Tcm Id

21884218856262

Pub Chem

6325789

Tcmbank

TCMBANKIN046973

Etcm Ingredient

beta-Peltatin glucoside

Itcmdb Generated

ITX-INGREDIENT-F9AF8B94E007

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18+,19+,20-,21+,22-,23+,28-/m0/s1

Mol Wt

576.5510000000003

Smiles

O1c(c(O[C@]([H])(O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c(C([H])([H])[C@@]([H])(C([H])([H])OC3=O)[C@@]3([H])[C@]4([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c5OC ([H])([H])[H])c5[H])c4c6[H])c6OC1([H])[H]

Mol Log P

0.09700000000000014

In Ch Ikey

PAIASCMUTMHGHU-WELBBKRVSA-N

Tcm Name

盾叶鬼臼

Tcm Name2

DUN YE GUI JIU

Mol2 Path

/TCM_database/2003_3d_all/6682.mol2

Reference

5658

Num Hdonors

Tcm Name En

Common MayappIe

Drug Likeness

0.327

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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)COC3=O

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O

Herb Alias Names

(-)-beta-Peltatin-5-o-beta-D-glucopyranosidebeta-Peltatin-beta-D-glucosideNSC-163025UNII-1673AQJ022beta-Peltatin-beta-D-glucoside [MI]1673AQJ022beta-Peltatin-beta-D-glucoside, (-)-11024-59-2beta-Peltatin-o-beta-D-glucopyranosideFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 10-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR)-

Molecular Weight

576.180

Molecular Weight

576.5 g/mol

Molecular Formula

C28H32O13

Molecular Formula

C28H32O13

Molecular Formula

C28H32O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.892

Quantitative Estimate Of Drug Likeness（Qed）

0.327