Viridiflorol - Compound Card

Viridiflorol

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Viridiflorol

Family: Plantae - Myrtaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Sesquiterpene

Canonical Smiles	C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O
InChI	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1
InChIKey	AYXPYQRXGNDJFU-IMNVLQEYSA-N
Formula	C₁₅H₂₆O
HBA	1
HBD	1
MW	222.37
Rotatable Bonds	0
TPSA	20.23
LogP	3.47
Number Rings	3
Number Aromatic Rings	0
Heavy Atom Count	16
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	222.2
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Eucalyptus astringens	Myrtaceae	Plantae	1711162
2	Eucalyptus bicostata	Myrtaceae	Plantae	71272
3	Eucalyptus cinerea	Myrtaceae	Plantae	370640
4	Eucalyptus lehmannii	Myrtaceae	Plantae	376208
5	Eucalyptus leucoxylon	Myrtaceae	Plantae	34318
6	Eucalyptus maidenii	Myrtaceae	Plantae	183835
7	Eucalyptus odorata	Myrtaceae	Plantae	2660570
8	Eucalyptus sideroxylon	Myrtaceae	Plantae	1541731

Showing of synonyms

Elaissi A, Rouis Z, et al. (2012). Chemical composition of 8 eucalyptus species' essential oils and the evaluation of their antibacterial, antifungal and antiviral activities. BMC complementary and alternative medicine, 2012, 12, 81. [View] [PubMed]

Pubchem: 11996452

Zinc: ZINC000006031137

Chebi: 156228

Nmrshiftdb2: 60019569

Metabolights: MTBLC156228

Chembl: CHEMBL3120647

Comptox: DTXSID80881213

CPRiL: 447569

SMILES: C12C(C1)CCCC3C2CCC3

Level: 0

Mol. Weight: 222.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.59
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.18
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.62

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.78
Plasma Protein Binding: 56.39
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 18.29
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 285.01
Hydration Free Energy: -1.77
Log(D) at pH=7.4: 4.35
Log(P): 4.07
Log S: -3.99
Log(Vapor Pressure): -2.66
Melting Point: 120.95
pKa Acid: 11.98
pKa Basic: 9.6

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8487
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7822
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7709
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7686
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7660
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7629
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7495
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7490
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7489
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7151
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	3	0.7106
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7087
Gibberellin receptor GID1A	Q9MAA7	GID1A_ARATH	Arabidopsis thaliana	3	0.7040