IngredientID 31051

Pubeside d

C26H42O9

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31051
Core Entity Id: 37697
Source Entity Count: 1
Preferred Name: Pubeside d
Name En
Pubchem Id: 155978823
Smiles Canonical: C1(=O)C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])C(=C([H])[C@@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@@](C([H])([H])O[C@@]4([H])O[C @]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])[H])C1([H])[H]
Molecular Formula: C26H42O9
Molecular Weight: 498.6130
Inchikey: QYXBVSOUROVSDU-SHNINHJWSA-N
Inchi: InChI=1S/C26H42O9/c1-24(19(30)12-28)7-6-16-14(8-24)4-5-18-25(2,9-15(29)10-26(16,18)3)13-34-23-22(33)21(32)20(31)17(11-27)35-23/h8,16-23,27-28,30-33H,4-7,9-13H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+,25+,26+/m1/s1
Isomeric Smiles: C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O
Cas Id
Ob Score
Mol Logp: 0.2843
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.2830
Polar Surface Area: 157.0000
Molecular Volume: 350.0000
Alogp: 0.0000

Names

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

Name

Pubeside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pubeside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pubeside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pubeside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

豨莶草

Role

TCM_name

Source

TCMBank

Preferred

Name

豨莶 Siegesbeckia orientalis

Role

TCM_name2

Source

TCMBank

Preferred

Name

Siegesbeckia herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

335150-90-8

Role

alias

Source

itcmdb_public

Preferred

Name

335150-90-8

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040735061

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040735061

Role

alias

Source

HERB_v2

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.祛风湿清热药(5-8)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and heat clearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

豨莶草豨莶 Siegesbeckia orientalisSiegesbeckia herb335150-90-8AKOS04073506115.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN041246

Tcmid

18164

Pub Chem

155978823

Tcmbank

TCMBANKIN037589

Etcm Ingredient

Pubeside D

Itcmdb Generated

ITX-INGREDIENT-C4CC275C2A45

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C26H42O9/c1-24(19(30)12-28)7-6-16-14(8-24)4-5-18-25(2,9-15(29)10-26(16,18)3)13-34-23-22(33)21(32)20(31)17(11-27)35-23/h8,16-23,27-28,30-33H,4-7,9-13H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+,25+,26+/m1/s1

Mol Wt

498.6130000000002

Smiles

C1(=O)C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])C(=C([H])[C@@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@@](C([H])([H])O[C@@]4([H])O[C @]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])[H])C1([H])[H]

37 Flag

C Count

Mol Log P

0.2843000000000003

N Count

O Count

P Count

S Count

In Ch Ikey

QYXBVSOUROVSDU-SHNINHJWSA-N

Tcm Name

豨莶草

Tcm Name2

豨莶 Siegesbeckia orientalis

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/豨莶 Siegesbeckia orientalis/structure/3D/Pubeside D.mol2

Reference

9, 4764

Num Hdonors

Tcm Name En

Siegesbeckia herb

Level1 Name

15.祛风湿药(23-26)

Level2 Name

2.祛风湿清热药(5-8)

Num H Donors

Drug Likeness

0.283

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and heat clearing medicinal

Isomeric Smiles

C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O

Num H Acceptors

Canonical Smiles

CC1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)COC4C(C(C(C(O4)CO)O)O)O)C)C(CO)O

Herb Alias Names

335150-90-8AKOS040735061

Molecular Weight

498.280

Molecular Volume

350

Molecular Weight

499

Molecular Formula

C26H42O9

Molecular Formula

C26H42O9

Molecular Formula

C26H42O9

Num Rotatable Bonds

Molecular Polar Surface Area

157

Fda Maximum Daily Dose (Fdamdd)

0.352

Quantitative Estimate Of Drug Likeness（Qed）

0.283