Sanguiin H10 - Compound Card

Sanguiin H10

Select a section from the left sidebar

Sanguiin H10

Family: Plantae - Myrtaceae
Kingdom: Plantae
Class: Tannin
- Subclass: Hydrolyzable Tannin

Canonical Smiles	OC1C(OC2C(C1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)Oc1c(O)c(O)c(c2c1C(=O)OC1C(COC(=O)c3c2c(O)c(c(c3)O)O)OC(C2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O
InChI	InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2
InChIKey	GMFLQAPBSLUKQB-UHFFFAOYSA-N
Formula	C₆₈H₄₈O₄₄
HBA	44
HBD	25
MW	1569.09
Rotatable Bonds	6
TPSA	743.84
LogP	1.75
Number Rings	13
Number Aromatic Rings	8
Heavy Atom Count	112
Formal Charge	0
Fraction CSP3	0.18
Exact Mass	1568.15
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Eucalyptus camaledulensis	Myrtaceae	Plantae	34316

Showing of synonyms

Singab A-N, Ayoub N, et al. (2011). Phenolic Constituents of Eucalyptus camaldulensis Dehnh, with Potential Antioxidant and Cytotoxic Activities. Records of Natural Products,2011,5(4),271-280. [View]

Pubchem: 131752591

Cas: 98975-05-4

No compound-protein relationship available.

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CCC(O4)OC(=O)c5cc(ccc5)Oc(ccc6)c7C(=O)OC(C8COC(=O)c(c9c67)cccc9)C1C(C(O8)OC(=O)c2ccccc2)OC(=O)c2c(cccc2)c2c(C(=O)O1)cccc2

Level: 3

Mol. Weight: 1569.09 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CCC(O4)OC(=O)c5cc(ccc5)Oc(ccc6)c7C(=O)OC(C8COC(=O)c(c9c67)cccc9)C1C(CO8)OC(=O)c2c(cccc2)c2c(C(=O)O1)cccc2

Level: 2

Mol. Weight: 1569.09 g/mol

SMILES: c1cccc(C(=O)O2)c1c(cccc3)c3C(=O)OC(C(O4)OC(=O)c5ccccc5)C2C(C4COC(=O)c(c6c78)cccc6)OC(=O)c7c(ccc8)Oc9ccccc9

Level: 2

Mol. Weight: 1569.09 g/mol

SMILES: c1cccc(c1c23)C(=O)OC4C(OC(=O)c2cccc3)C5C(OC4OC(=O)c6ccccc6)COC(=O)c7c(cccc7)c8c(C(=O)O5)cccc8

Level: 1

Mol. Weight: 1569.09 g/mol

SMILES: c1ccccc1Oc(ccc2)c3C(=O)OC(C4COC(=O)c(c5c23)cccc5)C6C(CO4)OC(=O)c7c(cccc7)c8c(C(=O)O6)cccc8

Level: 1

Mol. Weight: 1569.09 g/mol

SMILES: c1ccccc1C(=O)OC(O2)CCC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1569.09 g/mol

SMILES: c1cccc(c1c23)C(=O)OC4C(OC(=O)c2cccc3)C5C(OC4)COC(=O)c6c(cccc6)c7c(C(=O)O5)cccc7

Level: 0

Mol. Weight: 1569.09 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(CCCO4)OC(=O)c2cccc3

Level: 0

Mol. Weight: 1569.09 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1569.09 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 13726029582317510000000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1793828447949194000000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): -0.31
Plasma Protein Binding: -7.92
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: Inhibitor

Excretion

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

Toxicity

General Properties

Boiling Point: 366177405501306400000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -203558105530017220000
Log(P): -23696562257555680
Log S: -9.69
Log(Vapor Pressure): -12058035949731071000000000
Melting Point: -3664004975489977000
pKa Acid: -87861813048842520000000
pKa Basic: -706845568267920200000

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7589
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7262