IngredientID 29328

Pennogenin-3-o-alpha-l-arabinofuranosyl(1→4)-[alpha-l-rhamnopyranosyl(1→2)]-beta-d-glucopyra-noside

C44H70O17

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29328
Core Entity Id: 35784
Source Entity Count: 1
Preferred Name: Pennogenin-3-o-alpha-l-arabinofuranosyl(1→4)-[alpha-l-rhamnopyranosyl(1→2)]-beta-d-glucopyra-noside
Name En
Pubchem Id: 101615586
Smiles Canonical: CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
Molecular Formula: C44H70O17
Molecular Weight: 871.0270
Inchikey: DEUSODBYLVUUQI-CRUCUECZSA-N
Inchi: InChI=1S/C44H70O17/c1-19-8-13-43(54-18-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)56-40-37(60-38-34(51)32(49)30(47)20(2)55-38)35(52)36(28(17-46)58-40)59-39-33(50)31(48)27(16-45)57-39/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21-,23+,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1
Cas Id
Ob Score
Mol Logp: -0.0319
Num H Donors: 9
Num H Acceptors: 17
Num Rotatable Bonds: 8
Drug Likeness: 0.1450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pennogenin-3-O-α-L-arabinofuranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]-β-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pennogenin-3-o-alpha-l-arabinofuranosyl(1→4)-[alpha-l-rhamnopyranosyl(1→2)]-beta-d-glucopyra-noside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pennogenin-3-o-alpha-l-arabinofuranosyl(1→4)-[alpha-l-rhamnopyranosyl(1→2)]-beta-d-glucopyra-noside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

pennogenin-3-o-α-l-arabinofuranosyl(1→4)-[α-l-rhamnopyranosyl(1→2)]-β-d-glucopyra-noside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

蚤休(七叶一枝花)

Role

TCM_name

Source

TCMBank

Preferred

Name

ZAO XIU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Manyleaf Paris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

81917-50-2

Role

alias

Source

HERB_v2

Preferred

Name

81917-50-2

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030632144

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030632144

Role

alias

Source

HERB_v2

Preferred

Name

CS-0022562

Role

alias

Source

HERB_v2

Preferred

Name

CS-0022562

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2382

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2382

Role

alias

Source

HERB_v2

Preferred

Name

MS-31615

Role

alias

Source

itcmdb_public

Preferred

Name

MS-31615

Role

alias

Source

HERB_v2

Preferred

Name

PolyphyllinH

Role

alias

Source

itcmdb_public

Preferred

Name

PolyphyllinH

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Pennogenin-3-O-α-L-arabinofuranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]-β-D-glucopyranosidepennogenin-3-o-α-l-arabinofuranosyl(1→4)-[α-l-rhamnopyranosyl(1→2)]-β-d-glucopyra-noside蚤休(七叶一枝花)ZAO XIUManyleaf Paris81917-50-2AKOS030632144CS-0022562HY-N2382MS-31615PolyphyllinH

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039110

Tcmid

16798

Pub Chem

101615586

Tcmbank

TCMBANKIN017612TCMBANKIN060476

Etcm Ingredient

Pennogenin-3-O-α-L-arabinofuranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]-β-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-881F66C9CB38ITX-INGREDIENT-E1D598293137

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C44H70O17/c1-19-8-13-43(54-18-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)56-40-37(60-38-34(51)32(49)30(47)20(2)55-38)35(52)36(28(17-46)58-40)59-39-33(50)31(48)27(16-45)57-39/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21-,23+,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-/m1/s1

Mol Wt

871.0270000000006

Smiles

CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1

Mol Log P

-0.03189999999999338

In Ch Ikey

DEUSODBYLVUUQI-CRUCUECZSA-N

Tcm Name

蚤休(七叶一枝花)

Tcm Name2

ZAO XIU

Mol2 Path

/TCM_database/2007_3d_all/16811.mol2

Reference

2741

Num Hdonors

Tcm Name En

Manyleaf Paris

Drug Likeness

0.145

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1

Canonical Smiles

CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1

Herb Alias Names

PolyphyllinH81917-50-2HY-N2382AKOS030632144MS-31615CS-0022562

Molecular Weight

870.460

Molecular Weight

871 g/mol

Molecular Formula

C44H70O17

Molecular Formula

C44H70O17

Molecular Formula

C44H70O17

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.049

Quantitative Estimate Of Drug Likeness（Qed）

0.145