NPASS Natural Product

Natural Product: NPC162024

Natural Product ID:	NPC162024
Common Name:	Rubriflorin A
IUPAC Name:
Synonyms:
Molecular Formula:	C30H38O10
Standard InCHIKey:	WBQRNKRTGAKXNI-DATCFSHWSA-N
Standard InCHI:	InChI=1S/C30H38O10/c1-12-18-21-20(13(2)25(34)36-21)39-30-22(18)27(5,23(12)32)7-8-28(40-30)11-29-15(9-14(37-29)19(28)24(30)33)26(3,4)38-16(29)10-17(31)35-6/h12-16,18-22H,7-11H2,1-6H3/t12-,13-,14+,15-,16+,18+,19-,20+,21+,22-,27-,28-,29+,30-/m0/s1
Canonical SMILES:	COC(=O)C[C@H]1OC([C@H]2[C@]31O[C@H](C2)[C@@H]1[C@@]2(C3)CC[C@]3([C@H]4[C@](O2)(C1=O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]4[C@@H](C3=O)C)C)(C)C
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
NPO24804	Schisandra rubriflora	Species	Schisandraceae	Eukaryota				PMID[17489633]

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Biological Activity

Activity Type	# Activity
EC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1452	Cell Line	C8166	Homo sapiens	CC50	=	89.1	ug/ml	10.6019/CHEMBL1201861
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	10	ug/ml	10.6019/CHEMBL1201861

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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 NPC162024 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	309
0.1-0.2	3047
0.2-0.3	7790
0.3-0.4	10018
0.4-0.5	5391
0.5-0.6	3819
0.6-0.7	460
0.7-0.8	29
0.8-0.85	14
0.85-0.9	8
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6364	Remote Similarity	NPC228411
0.6371	Remote Similarity	NPC476849
0.6373	Remote Similarity	NPC134227
0.6373	Remote Similarity	NPC60568
0.6378	Remote Similarity	NPC273962

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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 NPC162024 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	397
0.1-0.2	4120
0.2-0.3	3194
0.3-0.4	910
0.4-0.5	353
0.5-0.6	153
0.6-0.7	32
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD6009	Approved
0.563	Remote Similarity	NPD7319	Approved
0.5635	Remote Similarity	NPD8133	Approved
0.5649	Remote Similarity	NPD8080	Discontinued

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Structure

NPC162024 OpenBabel07101718222D 40 47 0 0 1 0 0 0 0 0999 V2000 1.5659 2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 1.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 1.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 0.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 1.5717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7992 0.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7610 1.6516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3055 1.3473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4935 -0.2156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0381 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 1.1091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3664 1.0727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3612 0.4112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3664 0.8735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5535 0.8897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4235 1.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 1.2167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5729 0.4033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8318 0.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5606 0.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9588 -1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 2.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 2.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 0.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -2.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 1.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 0.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 0.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 0.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 1 1 1 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 2 1 1 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 9 1 6 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 26 1 0 0 0 0 15 29 1 6 0 0 0 16 29 1 1 0 0 0 16 38 1 0 0 0 0 17 31 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 27 1 0 0 0 0 23 32 2 0 0 0 0 24 30 1 0 0 0 0 24 33 2 0 0 0 0 25 34 2 0 0 0 0 25 36 1 0 0 0 0 26 38 1 0 0 0 0 28 40 1 0 0 0 0 29 37 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16736657
ChEMBL	CHEMBL388392
ZINC

Physicochemical Properties

Molecular Weight:	558.25
ALogP:	-0.6398
MLogP:	3.66
XLogP:	0.273
# Rotatable Bonds:	9
Polar Surface Area:	123.66
# H-Bond Aceptor:	10
# H-Bond Donor:	0
# Rings:	8
# Heavy Atoms:	40

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