Incensole - Compound Card

Incensole

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Incensole

Family: Animalia - Alcyoniidae
Kingdom: Animalia
Class: Terpenoid
- Subclass: Cembranoid Diterpene

Canonical Smiles	C/C/1=C\C[C@@]2(CC[C@](O2)(C)[C@H](CC/C(=C/CC1)/C)O)C(C)C
InChI	InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t18-,19+,20+/m0/s1
InChIKey	SSBZLMMXFQMHDP-REDNKFHQSA-N
Formula	C₂₀H₃₄O₂
HBA	2
HBD	1
MW	306.49
Rotatable Bonds	1
TPSA	29.46
LogP	5.17
Number Rings	2
Number Aromatic Rings	0
Heavy Atom Count	22
Formal Charge	0
Fraction CSP3	0.8
Exact Mass	306.26
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Sarcophyton glaucum	Alcyoniidae	Animalia	70919

Showing of synonyms

Sawant SS, Youssef DTA, et al. (2006). Biocatalytic and antimetastatic studies of the marine cembranoids sarcophine and 2-epi-16-deoxysarcophine. Journal of Natural Products,2006,69(7),1010-1013. [View] [PubMed]

Pubchem: 44583885

Cas: 22419-74-5

Gnps: CCMSLIB00006438789

Zinc: ZINC000040976194

Chembl: CHEMBL497044

Bindingdb: 50197965

CPRiL: 115690

SMILES: C12CCC(O2)CCCC=CCCC=CC1

Level: 0

Mol. Weight: 306.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.66
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.3
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.74

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.78
Plasma Protein Binding: 62.08
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: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 9.62
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 348.22
Hydration Free Energy: -3.8
Log(D) at pH=7.4: 4.21
Log(P): 6.17
Log S: -4.43
Log(Vapor Pressure): -4.97
Melting Point: 90.68
pKa Acid: 12.06
pKa Basic: 7.72

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.8613
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.8613
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8227
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8227
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7886
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7886
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7462
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7462
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7310
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7310
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7306
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7306
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7052
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7052
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	3	0.7044
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	3	0.7044