IngredientID 31667

Regelide

C30H46O3

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Herb: 7Ingredient: 1Target: 3Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31667
Core Entity Id: 38387
Source Entity Count: 1
Preferred Name: Regelide
Name En
Pubchem Id: 158477
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C(=O)C2([H])[H])(C([H])([H])[H])C([H])([H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H]) [C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C30H46O3
Molecular Weight: 454.6950
Inchikey: HHQJBWYXBWOFJY-YLXTXNMFSA-N
Inchi: InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O
Cas Id
Ob Score: 35.6640
Mol Logp: 6.6843
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.3280
Polar Surface Area: 37.0000
Molecular Volume: 343.0000
Alogp: 6.0000

Names

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

Name

Abruslactone A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Wilforlide A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Abruslactone A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Abruslactone A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Abruslactone A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Abruslactone a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Abruslactone a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Regelide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Regelide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Regelide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

WILFORLIDE A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Wilforlide A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Wilforlide a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Wilforlide a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

wilforlide A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

相思子; 相思藤; 雷公藤; 宝兴卫矛

Role

TCM_name

Source

TCMBank

Preferred

Name

相思藤

Role

TCM_name

Source

TCMBank

Preferred

Name

雷公藤

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANG SI TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG SI ZI; XIANG SI TENG; LEI GONG TENG; BAO XING WEI MAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Coralhead Plant Vine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Coralhead Plant; Common Threewingnut; Paohsing Euonymus; CoraIhead PIant

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Tripterygium wilfordii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,13,13a,13b,14,15b-octadecahydro-2,5-methanochryseno[2,1-c]oxepin-3(2H)-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,13,13a,13b,14,15b-octadecahydro-2,5-methanochryseno[2,1-c]oxepin-3(2H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-epiabruslactone A

Role

alias

Source

itcmdb_public

Preferred

Name

3-epiabruslactone A

Role

alias

Source

HERB_v2

Preferred

Name

84104-71-2

Role

alias

Source

HERB_v2

Preferred

Name

84104-71-2

Role

alias

Source

itcmdb_public

Preferred

Name

Abruslactone A

Role

alias

Source

itcmdb_public

Preferred

Name

Abruslactone A

Role

alias

Source

TCMBank

Preferred

Name

Abruslactone A

Role

alias

Source

HERB_v2

Preferred

Name

Abruslactone A

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL484855

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL484855

Role

alias

Source

SymMap_v2

Preferred

Name

JW7QMP68BC

Role

alias

Source

itcmdb_public

Preferred

Name

JW7QMP68BC

Role

alias

Source

HERB_v2

Preferred

Name

Regelide

Role

alias

Source

itcmdb_public

Preferred

Name

Wilforlide-A

Role

alias

Source

itcmdb_public

Preferred

Name

Wilforlide-A

Role

alias

Source

HERB_v2

Preferred

Name

regelide

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

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Abruslactone AWilforlide A相思子; 相思藤; 雷公藤; 宝兴卫矛相思藤雷公藤XIANG SI TENGXIANG SI ZI; XIANG SI TENG; LEI GONG TENG; BAO XING WEI MAOCoralhead Plant VineCoralhead Plant; Common Threewingnut; Paohsing Euonymus; CoraIhead PIantTripterygium wilfordii(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one(2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,13,13a,13b,14,15b-octadecahydro-2,5-methanochryseno[2,1-c]oxepin-3(2H)-one3-epiabruslactone A84104-71-2CHEMBL484855JW7QMP68BCWilforlide-A15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014263HBIN041997HBIN048268

Npass

NPC262473NPC49776NPC63118

Tcmid

185613032720

Tcmsp

MOL003189MOL003205

Sym Map

SMIT05311SMIT14108

Tcm Id

118

Pub Chem

15847744575701

Tcmbank

TCMBANKIN033888TCMBANKIN038921TCMBANKIN041691TCMBANKIN057861TCMBANKIN059540

Etcm Ingredient

Abruslactone AWILFORLIDE A

Itcmdb Generated

ITX-INGREDIENT-0D5F2DBF373AITX-INGREDIENT-440B5FA1C601ITX-INGREDIENT-68B4B87F19CBITX-INGREDIENT-6CC6A2E5504CITX-INGREDIENT-7982AB84AF0C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1

Mol Wt

454.6950000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C(=O)C2([H])[H])(C([H])([H])[H])C([H])([H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H]) [C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])[C@@](C(=O)O2)(C([H])([H])[H])C([H])([H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C( [H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])[C@@](C(O2)=O)(C([H])([H])[H])C([H])([H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C( [H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C

37 Flag

C Count

3031

Mol Log P

6.684300000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

HHQJBWYXBWOFJY-YLXTXNMFSA-N

Ob Score

35.663995835.66399635.664

Suppress

Tcm Name

相思子; 相思藤; 雷公藤; 宝兴卫矛相思藤雷公藤

Tcm Name2

XIANG SI TENGXIANG SI ZI; XIANG SI TENG; LEI GONG TENG; BAO XING WEI MAO

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/abruslactone A.mol2/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/wilforlide A.mol2/TCM_database/2003_3d_all/20.mol2/TCM_database/2007_3d_all/18576.mol2

Reference

2, 278, 1300660, 1521

Num Hdonors

Tcm Name En

Coralhead Plant VineCoralhead Plant; Common Threewingnut; Paohsing Euonymus; CoraIhead PIantTripterygium wilfordii

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Num H Donors

Drug Likeness

0.328

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Isomeric Smiles

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O

Molecule Weight

486.81

Num H Acceptors

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C

Herb Alias Names

Wilforlide A84104-71-2JW7QMP68BCregelideRegelideAbruslactone A(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one(2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,13,13a,13b,14,15b-octadecahydro-2,5-methanochryseno[2,1-c]oxepin-3(2H)-oneWilforlide-A3-epiabruslactone A

Molecular Weight

454.340486.370

Molecular Volume

343353

Molecular Weight

453454.7 g/mol455

Molecule Formula

C30H46O3

Molecular Formula

C30H46O3C31H50O4

Molecular Formula

C30H46O3C31H48O2

Molecular Formula

C30H46O3

Num Rotatable Bonds

Molecular Polar Surface Area

3747

Fda Maximum Daily Dose (Fdamdd)

0.7460.993

Quantitative Estimate Of Drug Likeness（Qed）

0.3280.337