Trachyloban-7-beta, 18-diol - Compound Card

Trachyloban-7-beta, 18-diol

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Trachyloban-7-beta, 18-diol

Family: Plantae - Euphorbiaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Diterpene

Canonical Smiles	OC[C@]1(C)CCC[C@@]2(C1C[C@H](O)C13C2CC2[C@@H](C1)C2(C3)C)C
InChI	InChI=1S/C20H32O2/c1-17(11-21)5-4-6-18(2)14(17)8-16(22)20-9-13-12(7-15(18)20)19(13,3)10-20/h12-16,21-22H,4-11H2,1-3H3/t12?,13-,14?,15?,16+,17+,18-,19?,20?/m1/s1
InChIKey	AYJDZPIYFBFTNU-MQMIDBSESA-N
Formula	C₂₀H₃₂O₂
HBA	2
HBD	2
MW	304.47
Rotatable Bonds	1
TPSA	40.46
LogP	3.61
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	22
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	304.24
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Croton zambesicus	Euphorbiaceae	Plantae	323089
2	Croton zambesicus	Euphorbiaceae	Plantae	323089

Showing of synonyms

Ngadjui BT, Abegaz BM, et al. (2002). Diterpenoids from the stem bark of Croton zambesicus.. Phytochemistry,2002, 60(4), 345-349. [View] [PubMed]
Ngadjui BT, Abegaz BM, et al. (2002). Diterpenoids from the stem bark of Croton zambesicus.. Phytochemistry,2002, 60(4), 345-349. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1C2C(C3)C2CC(C134)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 304.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.61
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.26
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.89

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.13
Plasma Protein Binding: 48.69
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: 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: 19.4
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 376.28
Hydration Free Energy: -3.62
Log(D) at pH=7.4: 3.98
Log(P): 3.84
Log S: -4.45
Log(Vapor Pressure): -6.73
Melting Point: 200.99
pKa Acid: 11.02
pKa Basic: 9.81

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	0.7972
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7809
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	3	0.7732
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7655
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	3	0.7630
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	4	0.7313
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7248
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7188
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7123
NPC intracellular cholesterol transporter 1	O15118	NPC1_HUMAN	Homo sapiens	3	0.7060
Gastrotropin	P51161	FABP6_HUMAN	Homo sapiens	3	0.7054
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7038