IngredientID 28128

Obacunoic,acid

C26H32O8

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28128
Core Entity Id: 34451
Source Entity Count: 1
Preferred Name: Obacunoic,acid
Name En
Pubchem Id: 21140842
Smiles Canonical: [C@]12([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])=O)O[H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])OC1([H])[H])C([H])([H])C(=O)[C@]3(C([H])( [H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]35[C@@]([H])(O5)C(=O)O[C@@]4([H])c6c([H])c([H])oc6[H]
Molecular Formula: C26H32O8
Molecular Weight: 472.5340
Inchikey: GUIYORVNNIUEBH-SXMAHZFBSA-N
Inchi: InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
Isomeric Smiles: C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)C)C(C)(C)O)(C)/C=C\C(=O)O
Cas Id: 751-29-1
Ob Score: 20.6938
Mol Logp: 3.4447
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.3880
Polar Surface Area: 162.0000
Molecular Volume: 414.0000
Alogp: 3.0000

Names

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

Name

Obacunoic,Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Obacunoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Obacunoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Obacunoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Obacunoic,acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

obacunoic,acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

白鲜皮

Role

TCM_name

Source

TCMBank

Preferred

Name

黄柏

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI XIAN PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Densefruit Pittany Root-bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Phellodendron chinense

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2E)-3-[(3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(Furan-3-yl)-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-1,9-dioxododecahydronaphtho[2,1-c]oxireno[d]pyran-6-yl]prop-2-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

(Z)-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(uran-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(uran-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

751-29-1

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:183476

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:183476

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1865426

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1865426

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70715316

Role

alias

Source

TCMBank

Preferred

Name

HMS2198G16

Role

alias

Source

itcmdb_public

Preferred

Name

HMS2198G16

Role

alias

Source

HERB_v2

Preferred

Name

MLS002473188

Role

alias

Source

HERB_v2

Preferred

Name

MLS002473188

Role

alias

Source

itcmdb_public

Preferred

Name

NSC314320

Role

alias

Source

TCMBank

Preferred

Name

SMR001397280

Role

alias

Source

itcmdb_public

Preferred

Name

SMR001397280

Role

alias

Source

HERB_v2

Preferred

Name

obacunoic acid

Role

alias

Source

TCMBank

Preferred

Name

obacunonic acid

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Obacunoic Acid白鲜皮黄柏BAI XIAN PIDensefruit Pittany Root-barkPhellodendron chinense(2E)-3-[(3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(Furan-3-yl)-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-1,9-dioxododecahydronaphtho[2,1-c]oxireno[d]pyran-6-yl]prop-2-enoic acid(Z)-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(uran-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid751-29-1CHEBI:183476CHEMBL1865426DTXSID70715316HMS2198G16MLS002473188NSC314320SMR001397280obacunonic acid2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

751-29-1

Herb

HBIN037640HBIN037641

Npass

NPC25810

Tcmid

1587431731

Tcmsp

MOL002637MOL006410

Sym Map

SMIT01075SMIT04846SMIT19398

Pub Chem

21140842441442704457584254611038

Tcmbank

TCMBANKIN023720TCMBANKIN038261TCMBANKIN052727

Etcm Ingredient

obacunoic acidobacunoic,acid

Itcmdb Generated

ITX-INGREDIENT-01A1015AEF99ITX-INGREDIENT-727E4A1C71D0ITX-INGREDIENT-B51764843285

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

Mol Wt

472.5340000000002

Cas Id

751-29-1

Smiles

[C@]12([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])=O)O[H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])OC1([H])[H])C([H])([H])C(=O)[C@]3(C([H])( [H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]35[C@@]([H])(O5)C(=O)O[C@@]4([H])c6c([H])c([H])oc6[H]c1([H])oc([H])c([C@]2([H])OC(=O)[C@@]([H])(O3)[C@]3([C@](C([H])([H])[H])(C(=O)C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])O[H])[C@]4(C([H])([H])[H])\C([H])=C([H])\C(=O)O[H])[C@]4([H])C([H]) ([H])C5([H])[H])[C@]25C([H])([H])[H])c1[H]

37 Flag

C Count

Mol Log P

3.444700000000002

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

GUIYORVNNIUEBH-SXMAHZFBSA-N

Ob Score

20.69378820.6937882120.69435.5885259335.58852635.589

Suppress

Tcm Name

白鲜皮黄柏

Tcm Name2

BAI XIAN PI

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/obacunoic acid.mol2/TCM_database/2003_3d_all/6416.mol2

Reference

2, 660

Num Hdonors

Tcm Name En

Densefruit Pittany Root-barkPhellodendron chinense

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Num H Donors

Drug Likeness

0.388

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Isomeric Smiles

C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)C)C(C)(C)O)(C)/C=C\C(=O)O

Molecule Weight

472.58616.77

Num H Acceptors

Canonical Smiles

CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C=CC(=O)O

Herb Alias Names

MLS002473188CHEMBL1865426CHEBI:183476HMS2198G16SMR001397280(Z)-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(uran-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid

Molecular Weight

472.210616.290

Molecular Volume

414

Molecular Weight

472.53617

Molecule Formula

C26H32O8

Molecular Formula

C26H32O8C33H44O11

Molecular Formula

C26H32O8C33H44O11

Molecular Formula

C26H32O8

Num Rotatable Bonds

Link Ingredient Id

4846.0

Num Rotatable Bonds

Molecular Polar Surface Area

162

Fda Maximum Daily Dose (Fdamdd)

0.2600.915

Quantitative Estimate Of Drug Likeness（Qed）

0.1560.388