3,7-dimethyl-1-octene-3,6,7-triol-6-O-beta-D-glucopyranoside - Compound Card

3,7-dimethyl-1-octene-3,6,7-triol-6-O-beta-D-glucopyranoside

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3,7-dimethyl-1-octene-3,6,7-triol-6-O-beta-D-glucopyranoside

Family: Plantae - Thymelaeaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Monoterpene Glycoside

Canonical Smiles	OC[C@@H]1O[C@H](O[C@H](C(O)(C)C)CC[C@](C=C)(O)C)[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C16H30O8/c1-5-16(4,22)7-6-10(15(2,3)21)24-14-13(20)12(19)11(18)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3/t9-,10-,11-,12+,13-,14+,16-/m0/s1
InChIKey	KOPYZLMAIKVLRO-HJQRXHNLSA-N
Formula	C₁₆H₃₀O₈
HBA	8
HBD	6
MW	350.41
Rotatable Bonds	8
TPSA	139.84
LogP	-1.34
Number Rings	1
Number Aromatic Rings	0
Heavy Atom Count	24
Formal Charge	0
Fraction CSP3	0.88
Exact Mass	350.19
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Thymelaea microphylla	Thymelaeaceae	Plantae	224056

Showing of synonyms

Kerbab K, Mekhelfi T, et al. (2015). Chemical composition and antioxidant activity of a polar extract of Thymelaea microphylla Coss. Et Dur. Nat Prod Res,2015,29(7),671-5. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 350.41 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.18
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -4.930
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.5

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.440
Plasma Protein Binding: 56.83
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 3.690
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 414.770
Hydration Free Energy: -19.300
Log(D) at pH=7.4: -0.290
Log(P): -0.73
Log S: -0.95
Log(Vapor Pressure): -12.06
Melting Point: 123.85
pKa Acid: 6.91
pKa Basic: 6.17

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8668
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	4	0.8488
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8462
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.8197
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7694
Aldo-keto reductase family 1 member C3	P42330	AK1C3_HUMAN	Homo sapiens	3	0.7570
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	3	0.7489
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7428
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7400
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	4	0.7240
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7144
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7090