IngredientID 54573

Obaculactone

C26H30O8

Relationship Network

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Herb: 12Ingredient: 1Target: 8Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 54573
Core Entity Id: 97584
Source Entity Count: 1
Preferred Name: Obaculactone
Name En
Pubchem Id: 179651
Smiles Canonical: CO[C@H]1CC(=O)OC[C@@]12CCC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321
Molecular Formula: C26H30O8
Molecular Weight: 470.1900
Inchikey: KBDSLGBFQAGHBE-MSGMIQHVSA-N
Inchi: InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 1.8000
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 1
Drug Likeness
Polar Surface Area: 105.0000
Molecular Volume
Alogp

Names

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

Name

Obaculactone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Obaculactone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Obaculactone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

柚核;枳壳;枸橘;甜橙;楝叶吴茱萸;白鲜皮;橙子核;橙子;枸橼;苏打其柑桔;吴茱萸;福橘;黄连;黄柏;黄柏(黄檗);柚;白色白鲜;玉克柑桔;玉克柑橘;橘核;香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

YOU HE;ZHI KE;GOU JU;TIAN CHENG;LIAN YE WU ZHU YU;BAI XIAN PI;CHENG ZI HE;CHENG ZI;JU YUAN;SU DA QI GAN JU;WU ZHU YU;FU JU;HUANG LIAN;HUANG BAI;YOU(4);YOU;BAI SE BAI XIAN;YU KE GAN JU;JU HE;XIANG YUAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pummelo Seed;Seville Orange Unripe Fruit;Trifoliate-orange;Sweet Orange;Dyebark Evodia;Densefruit Pittany Root-bark;Fragrant Citrus Seed;Fragrant Citrus;Medicinal Citron;Sudach Citrus*;Medicinal Evodia;Blessing Citrus*;Chinese Goldthread;Amur Corktree;Pummelo;Burning Bush;Yuko Citrus*;Tangerine Seed;Wilson Citron

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

柚核;枳壳;枸橘;甜橙;楝叶吴茱萸;白鲜皮;橙子核;橙子;枸橼;苏打其柑桔;吴茱萸;福橘;黄连;黄柏;黄柏(黄檗);柚;白色白鲜;玉克柑桔;玉克柑橘;橘核;香橼YOU HE;ZHI KE;GOU JU;TIAN CHENG;LIAN YE WU ZHU YU;BAI XIAN PI;CHENG ZI HE;CHENG ZI;JU YUAN;SU DA QI GAN JU;WU ZHU YU;FU JU;HUANG LIAN;HUANG BAI;YOU(4);YOU;BAI SE BAI XIAN;YU KE GAN JU;JU HE;XIANG YUANPummelo Seed;Seville Orange Unripe Fruit;Trifoliate-orange;Sweet Orange;Dyebark Evodia;Densefruit Pittany Root-bark;Fragrant Citrus Seed;Fragrant Citrus;Medicinal Citron;Sudach Citrus*;Medicinal Evodia;Blessing Citrus*;Chinese Goldthread;Amur Corktree;Pummelo;Burning Bush;Yuko Citrus*;Tangerine Seed;Wilson Citron

Cross References

Trusted external identifiers retained for this final record.

Tcmbank

TCMBANKIN052413

Etcm Ingredient

Obaculactone

Itcmdb Generated

ITX-INGREDIENT-3B11CA0EE0A3ITX-INGREDIENT-B6BC7E5C7BC2

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Smiles

o1c([H])c([C@]2([H])OC(=O)[C@@]([H])(O3)[C@]3([C@](C([H])([H])[H])(C(=O)C([H])([H])C([H])([H])[C@]45C([H])([H])OC(=O)C([H])([H])[C@]4([H])OC([H])([H])[H])[C@]5([H])C([H])([H])C6([H])[H])[C@]26C([H])([ H])[H])c([H])c1[H]

Version

v1,v2

Suppress

Tcm Name

柚核;枳壳;枸橘;甜橙;楝叶吴茱萸;白鲜皮;橙子核;橙子;枸橼;苏打其柑桔;吴茱萸;福橘;黄连;黄柏;黄柏(黄檗);柚;白色白鲜;玉克柑桔;玉克柑橘;橘核;香橼

Tcm Name2

Mol2 Path

/TCM_database/2003_3d_all/6415.mol2

Reference

2, 6, 658

Tcm Name En

Molecular Weight

470.190

Molecular Formula

C26H30O8

Molecular Formula

C24H28O8

Fda Maximum Daily Dose (Fdamdd)

0.528

Quantitative Estimate Of Drug Likeness（Qed）

0.455