NPASS Natural Product

Natural Product: NPC133782

Natural Product ID:	NPC133782
Common Name:	Sarcodictyin B
IUPAC Name:
Synonyms:
Molecular Formula:	C29H38N2O6
Standard InCHIKey:	XFSBPGXNEHXNEG-RZQXXOGCSA-N
Standard InCHI:	InChI=1S/C29H38N2O6/c1-7-35-27(33)24-14-23-21(18(2)3)10-8-19(4)22(23)15-25(28(5)12-13-29(24,34)37-28)36-26(32)11-9-20-16-31(6)17-30-20/h8-9,11-14,16-18,21-23,25,34H,7,10,15H2,1-6H3/b11-9+,24-14-/t21-,22+,23-,25+,28+,29-/m1/s1
Canonical SMILES:	CCOC(=O)/C/1=C/[C@H]2[C@@H](C[C@@H]([C@]3(O[C@]1(O)C=C3)C)OC(=O)/C=C/c1ncn(c1)C)C(=CC[C@@H]2C(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
NPO32836	bellonella albiflora	Species	Alcyoniidae	Eukaryota				PMID[12713406]

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	0.09	ug/ml	23268606
NPT309	Cell Line	1A9	Homo sapiens	IC50	=	2	nM	23214452
NPT309	Cell Line	1A9	Homo sapiens	IC50	=	2	nM	16038539

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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 NPC133782 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	166
0.1-0.2	895
0.2-0.3	3255
0.3-0.4	19570
0.4-0.5	6170
0.5-0.6	812
0.6-0.7	15
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.5602	Remote Similarity	NPC192306
0.5603	Remote Similarity	NPC477912
0.5605	Remote Similarity	NPC238457
0.5607	Remote Similarity	NPC327769
0.5609	Remote Similarity	NPC144779

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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 NPC133782 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	448
0.2-0.3	1012
0.3-0.4	3832
0.4-0.5	2809
0.5-0.6	881
0.6-0.7	44
0.7-0.8	0
0.8-0.85	0
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	NPD6545	Clinical (unspecified phase)
0.5602	Remote Similarity	NPD5176	Approved
0.5602	Remote Similarity	NPD38	Approved
0.5604	Remote Similarity	NPD8421	Discontinued
0.5605	Remote Similarity	NPD2876	Phase 3

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Structure

NPC133782 OpenBabel07101718222D 37 40 0 0 1 0 0 0 0 0999 V2000 1.1756 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -0.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1266 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1266 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1756 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0416 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7442 1.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 1.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -1.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 2.0000 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 1 7 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 6 31 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 24 2 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 30 2 0 0 0 0 17 31 1 0 0 0 0 19 22 1 0 0 0 0 20 30 1 0 0 0 0 21 18 1 6 0 0 0 21 23 1 0 0 0 0 22 15 1 1 0 0 0 22 23 1 0 0 0 0 23 14 1 1 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 1 0 0 0 25 36 1 0 0 0 0 26 32 2 0 0 0 0 26 36 1 0 0 0 0 27 33 2 0 0 0 0 27 35 1 0 0 0 0 28 5 1 1 0 0 0 28 37 1 0 0 0 0 29 34 1 1 0 0 0 29 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9849226
ChEMBL	CHEMBL363206
ZINC

Physicochemical Properties

Molecular Weight:	510.27
ALogP:	2.3273
MLogP:	3.77
XLogP:	5.34
# Rotatable Bonds:	15
Polar Surface Area:	99.88
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	37

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