NPASS Natural Product

Natural Product: NPC477683

Natural Product ID:	NPC477683
Common Name:	Rugulotrosin B
IUPAC Name:
Synonyms:
Molecular Formula:	C32H30O14
Standard InCHIKey:	XCEBYCVVMDDYRZ-WOQPHPHSSA-N
Standard InCHI:	InChI=1S/C32H30O14/c1-11-9-15(35)21-26(39)23-13(33)6-8-18(37)32(23,30(42)44-4)46-28(21)20(11)19-12(2)10-16-22(25(19)38)27(40)24-14(34)5-7-17(36)31(24,45-16)29(41)43-3/h9-10,17-18,33-38H,5-8H2,1-4H3/t17-,18-,31+,32+/m0/s1
Canonical SMILES:	COC(=O)[C@@]12Oc3cc(C)c(c(c3C(=O)C2=C(CC[C@@H]1O)O)O)c1c(C)cc(c2c1O[C@@]1([C@@H](O)CCC(=C1C2=O)O)C(=O)OC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30770	Penicillium sp.	Species	Aspergillaceae	Eukaryota		Sussex Inlet, New South Wales, Australia		PMID[15104517]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	LD99	=	25	ug/ml	15104517

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC477683 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	328
0.1-0.2	1227
0.2-0.3	2390
0.3-0.4	5155
0.4-0.5	6946
0.5-0.6	4048
0.6-0.7	3977
0.7-0.8	4757
0.8-0.85	1827
0.85-0.9	213
0.9-0.95	15
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8521	High Similarity	NPC282390
0.8521	High Similarity	NPC472889
0.8521	High Similarity	NPC201127
0.8521	High Similarity	NPC44199
0.8523	High Similarity	NPC307754

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC477683 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	336
0.1-0.2	906
0.2-0.3	1716
0.3-0.4	2599
0.4-0.5	1983
0.5-0.6	1027
0.6-0.7	413
0.7-0.8	147
0.8-0.85	30
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6949	Remote Similarity	NPD3300	Phase 2
0.6954	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD2344	Approved
0.6959	Remote Similarity	NPD447	Suspended
0.6959	Remote Similarity	NPD230	Phase 1

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL504672
ZINC

Physicochemical Properties

Molecular Weight:	638.16
ALogP:	-2.6878
MLogP:	3.44
XLogP:	0.046
# Rotatable Bonds:	15
Polar Surface Area:	226.58
# H-Bond Aceptor:	10
# H-Bond Donor:	6
# Rings:	6
# Heavy Atoms:	46

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