IngredientID 14308

Clr

C27H46O

Relationship Network

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Trial: 6Herb: 12Ingredient: 1Reference: 6Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14308
Core Entity Id: 19071
Source Entity Count: 1
Preferred Name: Clr
Name En
Pubchem Id: 5997
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])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([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]
Molecular Formula: C27H46O
Molecular Weight: 386.6640
Inchikey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
Inchi: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Isomeric Smiles: C[C@H](CCCC(C)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
Cas Id: 57-88-5
Ob Score: 37.8739
Mol Logp: 7.3887
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cholesterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Clr

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

CLR

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cholesterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cholesterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cholesterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cholesterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cholesterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Clr

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Clr

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Clr

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

GUA DI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Muskmelon Fruit Pedicel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3H)-Cholesterol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-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

(3beta)-cholest-5-en-3-ol

Role

alias

Source

TCMBank

Preferred

Name

14606_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

177962-82-2

Role

alias

Source

TCMBank

Preferred

Name

177962-82-2

Role

alias

Source

SymMap_v2

Preferred

Name

20808_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

209124-38-9

Role

alias

Source

TCMBank

Preferred

Name

218965-24-3

Role

alias

Source

TCMBank

Preferred

Name

22243-67-0

Role

alias

Source

TCMBank

Preferred

Name

26732_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

26740_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

3-beta-Hydroxycholest-5-ene

Role

alias

Source

TCMBank

Preferred

Name

3beta-Hydroxy-5-cholestene

Role

alias

Source

TCMBank

Preferred

Name

47127U_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

5-Cholesten-3b-ol

Role

alias

Source

TCMBank

Preferred

Name

5-Cholesten-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

57-88-5

Role

alias

Source

itcmdb_public

Preferred

Name

57-88-5

Role

alias

Source

TCMBank

Preferred

Name

57-88-5

Role

alias

Source

HERB_v2

Preferred

Name

5:6-Cholesten-3-ol

Role

alias

Source

TCMBank

Preferred

Name

5:6-Cholesten-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

8(14)-dehydrocholesterol

Role

alias

Source

SymMap_v2

Preferred

Name

8(14)-dehydrocholesterol

Role

alias

Source

TCMBank

Preferred

Name

80356-14-5

Role

alias

Source

TCMBank

Preferred

Name

AI3-03112

Role

alias

Source

TCMBank

Preferred

Name

AIDS080405

Role

alias

Source

TCMBank

Preferred

Name

AIDS338945

Role

alias

Source

TCMBank

Preferred

Name

BB_NC-0135

Role

alias

Source

TCMBank

Preferred

Name

C00187

Role

alias

Source

TCMBank

Preferred

Name

C1231_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

C3045_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

C3137_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

C3292_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

C8503_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

C8667_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 2834

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16113

Role

alias

Source

TCMBank

Preferred

Name

CHOLESTEROL

Role

alias

Source

TCMBank

Preferred

Name

CMC_13392

Role

alias

Source

TCMBank

Preferred

Name

Cholest-5-en-3-ol (3beta)-, labeled with tritium

Role

alias

Source

TCMBank

Preferred

Name

Cholest-5-en-3-ol, (3-.beta.)-

Role

alias

Source

TCMBank

Preferred

Name

Cholest-5-en-3.beta.-ol

Role

alias

Source

TCMBank

Preferred

Name

Cholest-5-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Cholest-5-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Cholesterin

Role

alias

Source

itcmdb_public

Preferred

Name

Cholesterin

Role

alias

Source

TCMBank

Preferred

Name

Cholesterin

Role

alias

Source

HERB_v2

Preferred

Name

Cholesterine

Role

alias

Source

TCMBank

Preferred

Name

Cholesterol (JP15/NF)

Role

alias

Source

TCMBank

Preferred

Name

Cholesterol (TN)

Role

alias

Source

TCMBank

Preferred

Name

Cholesterol [USAN:JAN]

Role

alias

Source

TCMBank

Preferred

Name

Cholesterol base H

Role

alias

Source

TCMBank

Preferred

Name

Cholesterol solution

Role

alias

Source

TCMBank

Preferred

Name

Cholesteryl alcohol

Role

alias

Source

TCMBank

Preferred

Name

Cholesteryl alcohol

Role

alias

Source

HERB_v2

Preferred

Name

Cholesteryl alcohol

Role

alias

Source

itcmdb_public

Preferred

Name

Cholestrin

Role

alias

Source

TCMBank

Preferred

Name

Cholestrin

Role

alias

Source

itcmdb_public

Preferred

Name

Cholestrin

Role

alias

Source

HERB_v2

Preferred

Name

Cholestrol

Role

alias

Source

TCMBank

Preferred

Name

Cordulan

Role

alias

Source

itcmdb_public

Preferred

Name

Cordulan

Role

alias

Source

TCMBank

Preferred

Name

Cordulan

Role

alias

Source

HERB_v2

Preferred

Name

D00040

Role

alias

Source

TCMBank

Preferred

Name

DJNCIOAUQVURTQ-RQZUOROGSA-N

Role

alias

Source

TCMBank

Preferred

Name

DJNCIOAUQVURTQ-RQZUOROGSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

Delta5-Cholesten-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

Dusoline

Role

alias

Source

itcmdb_public

Preferred

Name

Dusoline

Role

alias

Source

TCMBank

Preferred

Name

Dusoline

Role

alias

Source

HERB_v2

Preferred

Name

Dusoran

Role

alias

Source

itcmdb_public

Preferred

Name

Dusoran

Role

alias

Source

HERB_v2

Preferred

Name

Dusoran

Role

alias

Source

TCMBank

Preferred

Name

Dythol

Role

alias

Source

itcmdb_public

Preferred

Name

Dythol

Role

alias

Source

HERB_v2

Preferred

Name

Dythol

Role

alias

Source

TCMBank

Preferred

Name

EINECS 200-353-2

Role

alias

Source

TCMBank

Preferred

Name

HSDB 7106

Role

alias

Source

TCMBank

Preferred

Name

Hydrocerin

Role

alias

Source

TCMBank

Preferred

Name

Kathro

Role

alias

Source

TCMBank

Preferred

Name

LMST01010001

Role

alias

Source

TCMBank

Preferred

Name

Lanol

Role

alias

Source

TCMBank

Preferred

Name

Lidinit

Role

alias

Source

TCMBank

Preferred

Name

Lidinite

Role

alias

Source

TCMBank

Preferred

Name

NCGC00159351-02

Role

alias

Source

TCMBank

Preferred

Name

NSC 8798

Role

alias

Source

TCMBank

Preferred

Name

Nimco cholesterol base H

Role

alias

Source

TCMBank

Preferred

Name

Nimco cholesterol base No. 712

Role

alias

Source

TCMBank

Preferred

Name

Phospholipon & Cholesterol

Role

alias

Source

TCMBank

Preferred

Name

Provitamin D

Role

alias

Source

TCMBank

Preferred

Name

S5442_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL5347436

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL5347436

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000069

Role

alias

Source

TCMBank

Preferred

Name

Soya phospholipon & Cholesterol (2:1 molar ratio)

Role

alias

Source

TCMBank

Preferred

Name

Super hartolan

Role

alias

Source

TCMBank

Preferred

Name

SyntheChol

Role

alias

Source

TCMBank

Preferred

Name

SyntheChol NS0 Supplement

Role

alias

Source

TCMBank

Preferred

Name

Synthetic cholesterol

Role

alias

Source

TCMBank

Preferred

Name

Tegolan

Role

alias

Source

TCMBank

Preferred

Name

Tegolan (VAN)

Role

alias

Source

TCMBank

Preferred

Name

WLN: L E5 B666 LUTJ A1 E1 FY1&3Y1&1 OQ

Role

alias

Source

TCMBank

Preferred

Name

Wool alcohols B. P.

Role

alias

Source

TCMBank

Preferred

Name

ZINC03875383

Role

alias

Source

TCMBank

Preferred

Name

cholesta-5,8(14)-dien-3beta-ol

Role

alias

Source

SymMap_v2

Preferred

Name

cholesta-5,8(14)-dien-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

cholesterol

Role

alias

Source

HERB_v2

Preferred

Name

cholesterol

Role

alias

Source

itcmdb_public

Preferred

Name

delta(sup 5)-Cholesten-3-beta-ol

Role

alias

Source

TCMBank

Preferred

Name

nchembio.77-comp1

Role

alias

Source

TCMBank

Preferred

Name

nchembio782-comp1

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

CholesterolGUA DIMuskmelon Fruit Pedicel(3H)-Cholesterol(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3beta)-cholest-5-en-3-ol14606_FLUKA177962-82-220808_RIEDEL209124-38-9218965-24-322243-67-026732_FLUKA26740_FLUKA3-beta-Hydroxycholest-5-ene3beta-Hydroxy-5-cholestene47127U_SUPELCO5-Cholesten-3b-ol5-Cholesten-3beta-ol57-88-55:6-Cholesten-3-ol5:6-Cholesten-3beta-ol8(14)-dehydrocholesterol80356-14-5AI3-03112AIDS080405AIDS338945BB_NC-0135C00187C1231_SIGMAC3045_SIGMAC3137_SIGMAC3292_SIGMAC8503_SIGMAC8667_SIGMACCRIS 2834CHEBI:16113CMC_13392Cholest-5-en-3-ol (3beta)-, labeled with tritiumCholest-5-en-3-ol, (3-.beta.)-Cholest-5-en-3.beta.-olCholest-5-en-3beta-olCholesterinCholesterineCholesterol (JP15/NF)Cholesterol (TN)Cholesterol [USAN:JAN]Cholesterol base HCholesterol solutionCholesteryl alcoholCholestrinCholestrolCordulanD00040DJNCIOAUQVURTQ-RQZUOROGSA-NDelta5-Cholesten-3beta-olDusolineDusoranDytholEINECS 200-353-2HSDB 7106HydrocerinKathroLMST01010001LanolLidinitLidiniteNCGC00159351-02NSC 8798Nimco cholesterol base HNimco cholesterol base No. 712Phospholipon & CholesterolProvitamin DS5442_SIGMASCHEMBL5347436SMP1_000069Soya phospholipon & Cholesterol (2:1 molar ratio)Super hartolanSyntheCholSyntheChol NS0 SupplementSynthetic cholesterolTegolanTegolan (VAN)WLN: L E5 B666 LUTJ A1 E1 FY1&3Y1&1 OQWool alcohols B. P.ZINC03875383cholesta-5,8(14)-dien-3beta-oldelta(sup 5)-Cholesten-3-beta-olnchembio.77-comp1nchembio782-comp1

Cross References

Trusted external identifiers retained for this final record.

Cas

57-88-580356-14-5

Hit

C1234

Herb

HBIN020400HBIN021150

Npass

NPC28657NPC65089

Tcmid

3585

Tcmsp

MOL000953MOL000987

Sym Map

SMIT00088SMIT03442

Tcm Id

217935753

Pub Chem

5997

Tcmbank

TCMBANKIN055408TCMBANKIN059249

Etcm Ingredient

Cholesterol

Itcmdb Generated

ITX-INGREDIENT-6B467D0D6847ITX-INGREDIENT-FFA97FA9D84B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredientsOther ingredients,Metabolic ingredients

In Ch I

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

Mol Wt

386.6640000000002

Cas Id

57-88-5

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])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([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]CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

Mol Log P

7.38870000000001

Version

v1,v2

In Ch Ikey

HVYWMOMLDIMFJA-DPAQBDIFSA-N

Ob Score

37.8738975437.87389837.8745.6855.685229489

Suppress

Tcm Name

瓜蒂

Tcm Name2

GUA DI

Mol2 Path

/TCM_database/2003_3d_all/1369.mol2

Reference

2, 658, 660

Num Hdonors

Tcm Name En

Muskmelon Fruit Pedicel

Drug Likeness

0.488

Num Hacceptors

Isomeric Smiles

C[C@H](CCCC(C)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

Molecule Weight

384.76386.73

Canonical Smiles

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

Herb Alias Names

57-88-5CholesterinCholest-5-en-3beta-olCholesteryl alcoholDytholCholestrinCordulanDusolineDusoran

Molecular Weight

386.350

Molecular Weight

386.65

Molecule Formula

C27H46O

Molecular Formula

C27H46O

Molecular Formula

C27H46O

Molecular Formula

C27H46O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.624

Quantitative Estimate Of Drug Likeness（Qed）

0.488