IngredientID 19461

Fucosterol

C29H48O

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19461
Core Entity Id: 24813
Source Entity Count: 1
Preferred Name: Fucosterol
Name En
Pubchem Id: 131750945
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])\C(\C([H])(C([H])([H])[H])C([H])([H])[H])=C ([H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C29H48O
Molecular Weight: 412.7020
Inchikey: OSELKOCHBMDKEJ-JUGJNGJRSA-N
Inchi: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Isomeric Smiles: C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C
Cas Id
Ob Score: 43.7760
Mol Logp: 7.9449
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4540
Polar Surface Area: 20.0000
Molecular Volume: 339.0000
Alogp: 8.0000

Names

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

Name

28-Isofucosterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Fucosterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isofucosterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

28-Isofucosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

28-Isofucosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

28-Isofucosterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

28-isofucosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

28-isofucosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fucosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fucosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Fucosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Fucosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isofucosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isofucosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isofucosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isofucosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

fucosterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

水龙骨;椰子油;裙带菜

Role

TCM_name

Source

TCMBank

Preferred

Name

石莼; 孔石莼

Role

TCM_name

Source

TCMBank

Preferred

Name

SHI CHUN; KONG SHI CHUN

Role

TCM_name2

Source

TCMBank

Preferred

Name

SHUI LONG GU;YE ZI YOU;QUN DAI CA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Polypody;Coconut Oil

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Lettuce Ulva Frond; Pertusate Ulva Frond

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(24E)-24-N-Propylidenecholesterol

Role

alias

Source

HERB_v2

Preferred

Name

(24E)-24-N-Propylidenecholesterol

Role

alias

Source

itcmdb_public

Preferred

Name

(24Z)-Ethylidenecholesterol

Role

alias

Source

itcmdb_public

Preferred

Name

(24Z)-Ethylidenecholesterol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(Z,1R)-4-isopropyl-1-methylhex-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

17605-67-3

Role

alias

Source

itcmdb_public

Preferred

Name

17605-67-3

Role

alias

Source

HERB_v2

Preferred

Name

18472-36-1

Role

alias

Source

HERB_v2

Preferred

Name

18472-36-1

Role

alias

Source

TCMBank

Preferred

Name

18472-36-1

Role

alias

Source

itcmdb_public

Preferred

Name

24E-ethylidene-cholest-5-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

24E-ethylidene-cholest-5-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

28-Isofucosterol

Role

alias

Source

itcmdb_public

Preferred

Name

28-Isofucosterol

Role

alias

Source

HERB_v2

Preferred

Name

481-14-1

Role

alias

Source

TCMBank

Preferred

Name

481-14-1

Role

alias

Source

HERB_v2

Preferred

Name

481-14-1

Role

alias

Source

itcmdb_public

Preferred

Name

AIDS113090

Role

alias

Source

TCMBank

Preferred

Name

C08812

Role

alias

Source

TCMBank

Preferred

Name

C08821

Role

alias

Source

TCMBank

Preferred

Name

Delta 5-avenasterol

Role

alias

Source

itcmdb_public

Preferred

Name

Fucosterin

Role

alias

Source

itcmdb_public

Preferred

Name

Fucosterin

Role

alias

Source

HERB_v2

Preferred

Name

Fucosterol

Role

alias

Source

itcmdb_public

Preferred

Name

Fucosterol

Role

alias

Source

HERB_v2

Preferred

Name

Isofucosterol

Role

alias

Source

HERB_v2

Preferred

Name

Isofucosterol

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-5,24(28)-dien-3-ol, (3beta,24E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-5,24(28)-dien-3-ol, (3beta,24E)-

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasta-5,24-dien-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-5,24-dien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

UNII-504ZAM710C

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-504ZAM710C

Role

alias

Source

HERB_v2

Preferred

Name

UNII-S4UL5AI3R2

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-S4UL5AI3R2

Role

alias

Source

HERB_v2

Preferred

Name

delta5-Avenasterol

Role

alias

Source

HERB_v2

Preferred

Name

delta5-Avenasterol

Role

alias

Source

TCMBank

Preferred

Name

isofucosterol

Role

alias

Source

TCMBank

Preferred

Name

trans-24-Ethylidenecholesterol

Role

alias

Source

HERB_v2

Preferred

Name

trans-24-Ethylidenecholesterol

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

28-IsofucosterolIsofucosterol水龙骨;椰子油;裙带菜石莼; 孔石莼SHI CHUN; KONG SHI CHUNSHUI LONG GU;YE ZI YOU;QUN DAI CAJapanese Polypody;Coconut OilLettuce Ulva Frond; Pertusate Ulva Frond(24E)-24-N-Propylidenecholesterol(24Z)-Ethylidenecholesterol(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(Z,1R)-4-isopropyl-1-methylhex-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol17605-67-318472-36-124E-ethylidene-cholest-5-en-3beta-ol481-14-1AIDS113090C08812C08821Delta 5-avenasterolFucosterinStigmasta-5,24(28)-dien-3-ol, (3beta,24E)-Stigmasta-5,24-dien-3beta-olUNII-504ZAM710CUNII-S4UL5AI3R2delta5-Avenasteroltrans-24-Ethylidenecholesterol

Cross References

Trusted external identifiers retained for this final record.

Cas

17605-67-318472-36-1

Hit

C0748

Herb

HBIN005064HBIN026807HBIN030752

Npass

NPC106770NPC161193NPC22293

Tcmid

11428313517977

Tcmsp

MOL005440MOL009622

Sym Map

SMIT07196SMIT10723SMIT20810

Tcm Id

12918129191562416703200432004420045

Pub Chem

13175094513468789214615763216061350528132652813285283635643217886747

Tcmbank

TCMBANKIN023083TCMBANKIN039128TCMBANKIN054114TCMBANKIN056227TCMBANKIN059403

Etcm Ingredient

28-Isofucosterolfucosterol

Itcmdb Generated

ITX-INGREDIENT-1F6A0EF4FFA2ITX-INGREDIENT-78DED399CD31ITX-INGREDIENT-95EE6A07F077ITX-INGREDIENT-982E7E823C09ITX-INGREDIENT-B0BCB19DF297ITX-INGREDIENT-E3A400BAC13C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

Mol Wt

412.7020000000002

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])\C(\C([H])(C([H])([H])[H])C([H])([H])[H])=C ([H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C(=C([H])\C([ H])([H])[H])\C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])[H])\C([ H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[H]CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

37 Flag

C Count

Mol Log P

7.944900000000009

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

OSELKOCHBMDKEJ-JUGJNGJRSA-NOSELKOCHBMDKEJ-WGMIZEQOSA-N

Ob Score

43.77643.7763955643.776396

Suppress

Tcm Name

水龙骨;椰子油;裙带菜海藻石莼; 孔石莼

Tcm Name2

SHI CHUN; KONG SHI CHUNSHUI LONG GU;YE ZI YOU;QUN DAI CASargassum pallidum

Mol2 Path

/TCM_database/2003_3d_all/3151.mol2/TCM_database/2003_3d_all/4417.mol2/TCM_database/2007_3d_all/11431.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/海藻/Sargassum pallidum/structure/fucosterol.mol2

Reference

6, 6606, 660, 1601, 1602, 16036660

Num Hdonors

Tcm Name En

Japanese Polypody;Coconut OilLettuce Ulva Frond; Pertusate Ulva Frond Sargassum pallidum

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

2.清化热痰药(15-15)

Num H Donors

Drug Likeness

0.454

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Isomeric Smiles

C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)CC/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C

Molecule Weight

412.77

Num H Acceptors

Canonical Smiles

CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Herb Alias Names

IsofucosterolFucosteroldelta5-AvenasterolDelta 5-avenasterol481-14-1(24Z)-Ethylidenecholesterol18472-36-117605-67-3UNII-S4UL5AI3R2

Molecular Weight

412.370

Molecular Volume

339

Molecular Weight

412.69412.7 g/mol413

Molecular Formula

C29H48O

Molecular Formula

C29H48O

Molecular Formula

C29H48O

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.6380.899

Quantitative Estimate Of Drug Likeness（Qed）

0.454