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CAS 55780-30-8 Plantanone B molecular structure lightbox
CAS RN: 55780-30-8

Plantanone B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS55780-30-8
  • Purity/Analytical Methods: >99.0%
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55780-30-8 / 3-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Standard CAS: 55780-30-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55780-30-8
Multi CAS
Yes
Molecular Formula
C33H40O20
Molecular Weight
756.700000
Exact Mass
756.211294
InChI
InChI=1S/C33H40O20/c1-10-19(38)23(42)27(46)32(48-10)53-30-25(44)21(40)17(9-47-31-26(45)24(43)20(39)16(8-34)50-31)51-33(30)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1
InChIKey
PSVKHLFIIZQISP-CFRIXVKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
12
Molar refractivity
171.16
TPSA
328.35

LogP / Solubility

WLOGP
-3.57
MLOGP
-3.07
XLogP3
-2.5
Consensus LogP
-3.05
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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