IngredientID 36198

Brein

C30H50O2

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Herb: 5Ingredient: 1Target: 4Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36198
Core Entity Id: 43426
Source Entity Count: 1
Preferred Name: Brein
Name En
Pubchem Id: 12302049
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])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C3([ H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C30H50O2
Molecular Weight: 442.7280
Inchikey: VJFLMYRRJUWADI-HCHYAELYSA-N
Inchi: InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C
Cas Id
Ob Score: 11.6260
Mol Logp: 6.9956
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.3970
Polar Surface Area: 40.0000
Molecular Volume: 348.0000
Alogp: 6.0000

Names

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

Name

Brein

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Brein

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Brein

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Urs-12-ene-3alpha,16beta-diol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Urs-12-ene-3alpha,16beta-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Urs-12-ene-3beta,16beta-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Urs-12-ene-3beta,16beta-diol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Urs-12-ene-3beta,16beta-diol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Urs-12-ene-3beta,16beta-diol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

brein

Role

preferred

Source

TCMBank

Preferred

Yes

Name

brein

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ursa-12-ene-3alpha, 16beta-diolurs-12-ene-3α,16β-diol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

QIN GUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chrysanthemum morifolium Ramat

Role

TCM_name_en

Source

TCMBank

Preferred

Name

465-08-7

Role

alias

Source

HERB_v2

Preferred

Name

465-08-7

Role

alias

Source

itcmdb_public

Preferred

Name

BREINE

Role

alias

Source

itcmdb_public

Preferred

Name

BREINE

Role

alias

Source

HERB_v2

Preferred

Name

Brein

Role

alias

Source

HERB_v2

Preferred

Name

Brein

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5279400

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL5279400

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5283809

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5283809

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID00119348

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID00119348

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60196857

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60196857

Role

alias

Source

HERB_v2

Preferred

Name

PP71V71841

Role

alias

Source

itcmdb_public

Preferred

Name

PP71V71841

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1396508

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1396508

Role

alias

Source

HERB_v2

Preferred

Name

UNII-PP71V71841

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-PP71V71841

Role

alias

Source

HERB_v2

Preferred

Name

Urs-12-ene-3beta,16beta-diol

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-ene-3beta,16beta-diol

Role

alias

Source

HERB_v2

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Urs-12-ene-3alpha,16beta-diolUrs-12-ene-3beta,16beta-diolursa-12-ene-3alpha, 16beta-diolurs-12-ene-3α,16β-diolQIN GUOChrysanthemum morifolium Ramat465-08-7BREINECHEMBL5279400CHEMBL5283809DTXCID00119348DTXSID60196857PP71V71841SCHEMBL1396508UNII-PP71V718411.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

31575-82-3

Herb

HBIN018822HBIN047601HBIN047602HBIN047604

Npass

NPC132478

Tcmid

22249222503217932180

Tcmsp

MOL006099MOL006700MOL011813

Sym Map

SMIT07772SMIT08270SMIT12664

Tcm Id

118701187124515

Pub Chem

123020491820532166910152706079803424

Tcmbank

TCMBANKIN005541TCMBANKIN024773TCMBANKIN060521

Etcm Ingredient

Urs-12-ene-3beta,16beta-diolbrein

Itcmdb Generated

ITX-INGREDIENT-1CA5299E4D20ITX-INGREDIENT-5D80E52EC70EITX-INGREDIENT-EF0B7D48FB10ITX-INGREDIENT-FBB12DA87FE0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23-,24+,25+,27+,28-,29-,30-/m1/s1

Mol Wt

442.7280000000001

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C3([ H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C

37 Flag

C Count

Mol Log P

6.995600000000009

N Count

O Count

P Count

S Count

Version

In Ch Ikey

VJFLMYRRJUWADI-HCHYAELYSA-NVJFLMYRRJUWADI-LQYWQYRWSA-N

Ob Score

11.6259914711.62613.76892391;17.5869285813.768924;11.625991

Suppress

Tcm Name

菊花

Tcm Name2

QIN GUO

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/brein.mol2

Reference

1147

Num Hdonors

Tcm Name En

Chrysanthemum morifolium Ramat

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.397

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)CC[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C

Molecule Weight

442.8

Num H Acceptors

Canonical Smiles

CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C

Herb Alias Names

UNII-PP71V71841PP71V71841BREINE465-08-7DTXSID60196857SCHEMBL1396508CHEMBL5279400Urs-12-ene-3beta,16beta-diolDTXCID00119348

Molecular Weight

442.380

Molecular Volume

348

Molecular Weight

442.7 g/mol443

Molecular Formula

C30H50O2

Molecular Formula

C30H50O2

Molecular Formula

C30H50O2

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.9720.976

Quantitative Estimate Of Drug Likeness（Qed）

0.397