(2S,4R)-Pentane-1,2,3,4,5-Pentol

Details

• Internal ID: 33a0567e-4eb0-4c71-9fc0-0dda65b5034d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
• IUPAC Name: (2R,4S)-pentane-1,2,3,4,5-pentol
• InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
• InChI Key: HEBKCHPVOIAQTA-NGQZWQHPSA-N
• Popularity: 11,375 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂O₅
• Molecular Weight: 152.15 g/mol
• Exact Mass: 152.06847348 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -2.95
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• RefChem:934805
• GlyTouCan:G06874YZ
• G06874YZ
• xylitol
• ribitol
• adonitol
• 488-81-3
• 87-99-0
• Xylite
• D-Xylitol
• Adonit
• Adonite
• Eutrit
• Klinit
• Xyliton
• D-ribitol
• Xylite (sugar)
• Kannit
• Xylit
• Newtol
• Kylit
• meso-ribitol
• (2R,3s,4S)-pentane-1,2,3,4,5-pentol
• 1,2,3,4,5-pentanepentol
• Fluorette
• Xylisorb
• xylo-Pentitol
• L-ribitol
• L-xylitol
• Xylitab 300
• (2R,3R,4S)-Pentane-1,2,3,4,5-pentaol
• meso-xylitol
• meso-Pentitol
• 2,3-Dihydro Acrivastine
• D-Adonitol
• (2R,3r,4S)-pentane-1,2,3,4,5-pentol
• 353ZQ9TVDA
• MFCD00064291
• Xylitol, d-
• (2R,3S,4S)-Pentane-1,2,3,4,5-pentaol
• Xylitol cm 90
• Ribitol (Adonitol)
• RIBO-PENTITOL
• 2,3-DihydroAcrivastine
• xylo-Pentane-1,2,3,4,5-pentol
• C-xylidex cr 16055
• 87849-01-2
• VCQ006KQ1E
• INS NO.967
• CHEBI:15963
• CHEBI:17151
• Xylooligosaccharide
• BBP-418
• INS-967
• Ribitol (USAN)
• MFCD00064292
• NSC-16868
• NSC-25283
• C5H12O5
• (2R,4S)-pentane-1,2,3,4,5-pentol
• RIBITOL [USAN]
• E-967
• 16277-71-7
• 4-01-00-02832 (Beilstein Handbook Reference)
• Adonitol;Adonite
• EINECS 201-788-0
• NSC 25283
• UNII-353ZQ9TVDA
• UNII-VCQ006KQ1E
• DTXSID7042514
• BRN 1720523
• 1,2,3,4,5-Pentahydroxypentane
• Adonito
• Xylitol [INN:BAN:JAN:NF]
• DL-Arabinit
• Xylitol C
• HSDB 7967
• Xylitab DC
• Xylitol CRS
• Wood sugar alcohol
• ribitol [INN]
• RB0
• Xylitol, Meso-xylitol, C-Xylidex CR 16055, DL-Xylitol, Eutrit, Fluorette, Klinit, Kylit, NSC 25283, Wood sugar alcohol, X 0018, Xylisorb, Xylisorb 300, Xylisorb 700, Xylit, Xylit XC, Xylitab 100, Xylitab 300, Xylitab DC, Xylite, Xylite (sugar), Xylitol C, Xylitol CM 90, Xylitol P, Xyliton, meso-Xylitol, xylo-Pentitol
• EINECS 207-685-7
• Xylitol (Standard)
• Adonitol (7CI)
• Xylisorb 300
• Xylisorb 700
• NSC 16868
• Xylitab 100
• Xylitol - BP/EP
• BRN 1720524
• D-ribitol (incorrect)
• L-ribitol (incorrect)
• Adonitol, >=99%
• XYLITOL [VANDF]
• Xylitol, >=99%
• ADONITOL [MI]
• XYLITOL [FCC]
• XYLITOL [JAN]
• XYLITOL [II]
• XYLITOL [MI]
• XYLITOL [MART.]
• XYLITOL [USP-RS]
• XYLITOL [WHO-DD]
• bmse000062
• bmse000129
• bmse000886
• Epitope ID:114702
• Epitope ID:114703
• EC 201-788-0
• SCHEMBL4250
• Xylitol, analytical standard
• SCHEMBL15318
• MLS002695898
• CHEMBL96783
• Ribitol (6CI,8CI,9CI)
• XYLITOL [EP IMPURITY]
• XYLITOL [EP MONOGRAPH]
• QSPL 191
• SCHEMBL1924966
• SCHEMBL2138463
• SCHEMBL7440750
• CHEMBL1865120
• CHEMBL3137744
• DTXCID5022514
• HY-N0538R
• MSK3106
• MSK3107
• HEBKCHPVOIAQTA-SCDXWVJYSA-N
• DTXSID601032335
• HY-N0538
• Tox21_201056
• s2612
• s4546
• AKOS015903403
• AKOS015915193
• CCG-214167
• CCG-266218
• CS-6043
• DB01904
• DB11195
• DB14704
• MR01271
• MX01244
• MX01771
• CAS-87-99-0
• (2S,4R)pentane-1,2,3,4,5-pentaol
• NCGC00165982-01
• NCGC00165982-02
• NCGC00258609-01
• NCGC00390798-01
• Adonitol, BioXtra, >=99.0% (HPLC)
• AS-55964
• DS-11416
• E967
• SMR001562099
• SY069463
• (2R,4S)-pentane-1,2,3,4,5-pentaol
• HY-100582
• Xylitol, Vetec(TM) reagent grade, >=99%
• A0171
• NS00074292
• NS00098970
• ST50411707
• SW220290-1
• X0018
• Adonitol, BioReagent, suitable for cell culture
• C00379
• C00474
• D12847
• EN300-7377714
• EN300-7424092
• F492472
• F493718
• Q212093
• Q416534
• BRD-K49313711-001-05-4
• Xylitol, European Pharmacopoeia (EP) Reference Standard
• Z1255486336
• 5DCF4F57-E023-469A-B4F3-91E8349A6705
• Xylitol, United States Pharmacopeia (USP) Reference Standard
• 6684F574-C267-40CB-8828-12F2550E58D0
• Xylitol, Pharmaceutical Secondary Standard; Certified Reference Material

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6240	62.40%
Caco-2	-	0.9482	94.82%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6031	60.31%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9717	97.17%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9677	96.77%
P-glycoprotein inhibitior	-	0.9823	98.23%
P-glycoprotein substrate	-	0.9876	98.76%
CYP3A4 substrate	-	0.8120	81.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7541	75.41%
CYP3A4 inhibition	-	0.9519	95.19%
CYP2C9 inhibition	-	0.9326	93.26%
CYP2C19 inhibition	-	0.9169	91.69%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.8471	84.71%
CYP2C8 inhibition	-	0.9966	99.66%
CYP inhibitory promiscuity	-	0.9681	96.81%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7273	72.73%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7642	76.42%
Skin irritation	-	0.7849	78.49%
Skin corrosion	-	0.9831	98.31%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5587	55.87%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.8787	87.87%
skin sensitisation	-	0.9246	92.46%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4561	45.61%
Acute Oral Toxicity (c)	IV	0.6682	66.82%
Estrogen receptor binding	-	0.9198	91.98%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.7982	79.82%
Glucocorticoid receptor binding	-	0.7896	78.96%
Aromatase binding	-	0.8443	84.43%
PPAR gamma	-	0.8816	88.16%
Honey bee toxicity	-	0.9553	95.53%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9491	94.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.73%	97.29%

Plants that contains it

• Adonis mongolica
• Adonis tianschanicus
• Anthriscus sylvestris
• Bupleurum chinense
• Bupleurum falcatum
• Bupleurum gibraltaricum
• Bupleurum scorzonerifolium
• Cajanus cajan
• Cannabis sativa
• Capsella bursa-pastoris
• Neopicrorhiza scrophulariiflora
• Pogostemon cablin
• Ruta graveolens
• Vaccinium oxycoccos

Cross-Links

• PubChem: 6912
• NPASS: NPC187058
• LOTUS: LTS0104641
• wikiData: Q104249152