IngredientID 19427

Fridelin

C30H50O

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 9Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19427
Core Entity Id: 24775
Source Entity Count: 1
Preferred Name: Fridelin
Name En
Pubchem Id: 15559351
Smiles Canonical: C([H])([H])([H])[C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])( [H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]3([H])C([H])([H])C([H])([H])C1=O
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: OFMXGFHWLZPCFL-SVRPQWSVSA-N
Inchi: InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
Isomeric Smiles: C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C
Cas Id
Ob Score: 29.1622
Mol Logp: 8.4570
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.3790
Polar Surface Area: 17.0000
Molecular Volume: 347.0000
Alogp: 7.0000

Names

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

Name

Fridelin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Fridelin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Fridelin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fridelin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Friedelan-3-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Friedelan-3-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Friedelan-3-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Friedelin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Friedelin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Friedelin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Friedelin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

fridelin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

friedelan-3-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

friedelan-3-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

friedelin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

拳蔘; 威灵仙

Role

TCM_name

Source

TCMBank

Preferred

Name

矮地茶

Role

TCM_name

Source

TCMBank

Preferred

Name

雷公藤; 广霍香

Role

TCM_name

Source

TCMBank

Preferred

Name

AI DI CHA

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Polygonum bistorta

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Tripterygium wilfordii; Pogostemon cablin

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Friedelin

Role

alias

Source

itcmdb_public

Preferred

Name

559-74-0

Role

alias

Source

HERB_v2

Preferred

Name

559-74-0

Role

alias

Source

itcmdb_public

Preferred

Name

AK21264UAD

Role

alias

Source

itcmdb_public

Preferred

Name

AK21264UAD

Role

alias

Source

HERB_v2

Preferred

Name

D:A-Friedooleanan-3-one

Role

alias

Source

HERB_v2

Preferred

Name

D:A-Friedooleanan-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 209-205-1

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 209-205-1

Role

alias

Source

HERB_v2

Preferred

Name

Friedelan-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

Friedelan-3-one

Role

alias

Source

HERB_v2

Preferred

Name

Friedelin

Role

alias

Source

HERB_v2

Preferred

Name

Friedeline

Role

alias

Source

HERB_v2

Preferred

Name

Friedeline

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-AK21264UAD

Role

alias

Source

HERB_v2

Preferred

Name

UNII-AK21264UAD

Role

alias

Source

itcmdb_public

Preferred

Name

friedelanone

Role

alias

Source

itcmdb_public

Preferred

Name

friedelanone

Role

alias

Source

HERB_v2

Preferred

Name

竹茹Bambusa tuldoides

Role

alias

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26); 16.化湿药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal; dampness-resolving 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

2.清化热痰药(15-15)3.止咳平喘药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

clearing and heat-phlegm resolving medicinal;cough-suppressing and panting-calming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

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.

Friedelan-3-OneFriedelin拳蔘; 威灵仙矮地茶雷公藤; 广霍香AI DI CHAPolygonum bistortaTripterygium wilfordii; Pogostemon cablin(-)-Friedelin559-74-0AK21264UADD:A-Friedooleanan-3-oneEINECS 209-205-1FriedelineUNII-AK21264UADfriedelanone竹茹Bambusa tuldoides15.祛风湿药(23-26); 16.化湿药(9-9)2.清热药(64-64)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinalheat-clearing medicinalwind-dampness dispelling medicinal; dampness-resolving medicinal1.祛风湿散寒药(13-13)2.清化热痰药(15-15)3.止咳平喘药(11-11)3.清热解毒药(30-30)clearing and heat-phlegm resolving medicinal;cough-suppressing and panting-calming medicinalheat-clearing and detoxicating medicinalwind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

559-74-0

Herb

HBIN026750HBIN026759HBIN026765HBIN026766

Npass

NPC266020NPC307063

Tcmid

2431033709360577950

Tcmsp

MOL000508MOL010623

Sym Map

SMIT02083SMIT03095SMIT15417SMIT23983

Tcm Id

1136011361113621136311973119741369415928159631887918880190832116321164211652116621167240922409324094246822468324684246854307

Pub Chem

1555935124429791472

Tcmbank

TCMBANKIN012479TCMBANKIN038538TCMBANKIN049055TCMBANKIN053124TCMBANKIN054660TCMBANKIN057848TCMBANKIN060140

Etcm Ingredient

Friedelinfriedelan-3-one

Itcmdb Generated

ITX-INGREDIENT-568512435CE3ITX-INGREDIENT-5E5E3E23F336ITX-INGREDIENT-75E8A27F8602ITX-INGREDIENT-8497B42328D0ITX-INGREDIENT-84A4D75A3E87ITX-INGREDIENT-9248DFF81298ITX-INGREDIENT-B48DE16D3B09ITX-INGREDIENT-FD7A9BCF4D31

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

Mol Wt

426.7290000000003

Smiles

C([H])([H])([H])[C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])( [H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]3([H])C([H])([H])C([H])([H])C1=OC([H])([H])([H])[C@]12[C@@](C([H])([H])C([H])([H])[C@]([C@@]3([H])[C@]([C@]([H])(C(=O)C([H])([H])C3([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])[C@@]14[H])([C@@]5([H]) [C@@](C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C5([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])C(=O)[C@@]2([H])C([H])([H])[H])[C@@]2(C([H])( [H])[H])C([H])([H])C3([H])[H])[C@]34[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])C([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([ H])([H])C3([H])[H])[C@]34C([H])([H])[H])[C@]4([H])C([H])([H])C5([H])[H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1=OCC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C

37 Flag

C Count

Mol Log P

8.457000000000006

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

OFMXGFHWLZPCFL-SVRPQWSVSA-N

Ob Score

29.16218092

Suppress

Tcm Name

拳蔘; 威灵仙柿蒂矮地茶膜质脚骨脆雷公藤; 广霍香

Tcm Name2

MO ZHI JIAO GU CUI

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/friedelin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/拳蔘/Structure/friedelin.mol2/TCM_database/2007_3d_all/07951.mol2/TCM_database/5.理气药(22-22)/柿蒂/Structure/friedelin.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/竹茹/Bambusa tuldoides/3D/friedelan-3-one.mol2/3.止咳平喘药(11-11)/矮地茶/Structure/friedelin.mol2

Reference

2, 447, 474, 503, 505, 515, 550, 572, 600, 611, 658, 660, 3866, 4502, 4511, 4735, 5421, 5501, 5508

Num Hdonors

Tcm Name En

AI DI CHAMembranous Casearia*Polygonum bistortaSHI DITripterygium wilfordii; Pogostemon cablin

Level1 Name

15.祛风湿药(23-26); 16.化湿药(9-9)2.清热药(64-64)5.理气药(22-22)9.化痰止咳平喘药(34-34)

Level2 Name

1.祛风湿散寒药(13-13)2.清化热痰药(15-15)3.止咳平喘药(11-11)3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.379

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinalheat-clearing medicinalqi-regulating medicinalwind-dampness dispelling medicinal; dampness-resolving medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal;cough-suppressing and panting-calming medicinalheat-clearing and detoxicating medicinalwind-dampness dispelling and cold dispersing medicinal

Isomeric Smiles

C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C

Molecule Weight

426.8

Num H Acceptors

Canonical Smiles

CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C

Herb Alias Names

Friedelin559-74-0FriedelineFriedelan-3-onefriedelanone(-)-FriedelinD:A-Friedooleanan-3-oneEINECS 209-205-1UNII-AK21264UADAK21264UAD

Molecular Weight

426.390

Molecular Volume

347348351

Molecular Weight

426.7 g/mol427

Molecule Formula

C20H18O5C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Num Rotatable Bonds

Link Ingredient Id

2083.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.3700.392

Quantitative Estimate Of Drug Likeness（Qed）

0.379