NPASS Natural Product

Natural Product: NPC275150

Natural Product ID:	NPC275150
Common Name:	Endiandramide A
IUPAC Name:
Synonyms:	Endiandramide A
Molecular Formula:	C26H31NO3
Standard InCHIKey:	VJYDYOYYSFAXSI-DLGBIPEUSA-N
Standard InCHI:	InChI=1S/C26H31NO3/c1-14(2)12-27-26(28)19-5-4-16-11-21-20(18-7-6-17(19)24(16)25(18)21)9-15-3-8-22-23(10-15)30-13-29-22/h3-8,10,14,16-21,24-25H,9,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,21+,24-,25-/m1/s1
Canonical SMILES:	CC(CN=C([C@@H]1C=C[C@H]2[C@@H]3[C@H]1C=C[C@H]1[C@@H]3[C@@H](C2)[C@@H]1Cc1ccc2c(c1)OCO2)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO134	Cassia artemisioides	Species	Fabaceae	Eukaryota	UNPD*
NPO1462	Amomum sulcatum	Species	Zingiberaceae	Eukaryota	UNPD*
NPO25126	Sarcophyton latum	Species	Orchidaceae	Eukaryota	UNPD*
NPO27884	Sphacelaria arctica	Species	Sphacelariaceae	Eukaryota	UNPD*
NPO2861	Pentaceraster regulus	Species	Oreasteridae	Eukaryota	UNPD*
NPO3331	Hedysarum sachalinense	Species	Fabaceae	Eukaryota	UNPD*
NPO345	Quercus laurifolia	Species	Fagaceae	Eukaryota	UNPD*
NPO4331	Plakortis lita	Species	Plakinidae	Eukaryota	UNPD*
NPO4888	Salvia divaricata	Species	Lamiaceae	Eukaryota	UNPD*
NPO5582	Inocybe aeruginascens	Species	Inocybaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	IC50	=	9590	nM	21846089

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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 NPC275150 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	132
0.1-0.2	1079
0.2-0.3	2451
0.3-0.4	8809
0.4-0.5	5002
0.5-0.6	8669
0.6-0.7	4017
0.7-0.8	695
0.8-0.85	18
0.85-0.9	15
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7365	Intermediate Similarity	NPC100223
0.7365	Intermediate Similarity	NPC171928
0.7365	Intermediate Similarity	NPC16830
0.7365	Intermediate Similarity	NPC33611
0.7365	Intermediate Similarity	NPC261812

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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 NPC275150 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	134
0.1-0.2	709
0.2-0.3	1007
0.3-0.4	2472
0.4-0.5	2625
0.5-0.6	1516
0.6-0.7	622
0.7-0.8	74
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
0.6564	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD6875	Approved
0.6566	Remote Similarity	NPD6876	Approved
0.6573	Remote Similarity	NPD2229	Approved
0.6573	Remote Similarity	NPD2228	Approved

Showing 1 to 5 of 200 entries

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Structure

CID275150 OpenBabel06191716082D 30 35 0 0 1 0 0 0 0 0999 V2000 5.2437 0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1249 1.6238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3611 2.4194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6049 0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3482 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 1.8040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 3.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 0.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 1.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 4 1 1 0 0 0 16 24 1 0 0 0 0 17 6 1 6 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 7 1 6 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 1 0 0 0 20 9 1 1 0 0 0 20 21 1 0 0 0 0 21 11 1 6 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 3 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54669853
ChEMBL	CHEMBL1821987
ZINC

Physicochemical Properties

Molecular Weight:	405.23
ALogP:	0.095
MLogP:	3.88
XLogP:	6.539
# Rotatable Bonds:	8
Polar Surface Area:	51.05
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	30

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