NPASS Natural Product

Natural Product: NPC162009

Natural Product ID:	NPC162009
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C40H60O8
Standard InCHIKey:	YSXDURFMHDUCMP-BQXPDDNPSA-N
Standard InCHI:	InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3/b12-11-,15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1
Canonical SMILES:	CCCCC/C=CC/C=CCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)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
NPO2978	Croton tiglium	Species	Euphorbiaceae	Eukaryota				PMID[23701597]
NPO2978	Croton tiglium	Species	Euphorbiaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT890	Cell Line	SNU-387	Homo sapiens	IC50	=	3400	nM	23701597

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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 NPC162009 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	186
0.1-0.2	978
0.2-0.3	2746
0.3-0.4	4510
0.4-0.5	9548
0.5-0.6	6071
0.6-0.7	4788
0.7-0.8	1857
0.8-0.85	124
0.85-0.9	18
0.9-0.95	48
0.95-1	15

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Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC105926
0.8	Intermediate Similarity	NPC106395
0.8	Intermediate Similarity	NPC61442
0.8	Intermediate Similarity	NPC49451
0.8	Intermediate Similarity	NPC18945

Showing 1 to 5 of 200 entries

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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 NPC162009 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	192
0.1-0.2	1536
0.2-0.3	3482
0.3-0.4	2504
0.4-0.5	906
0.5-0.6	310
0.6-0.7	155
0.7-0.8	75
0.8-0.85	1
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
0.6148	Remote Similarity	NPD6050	Approved
0.6154	Remote Similarity	NPD5362	Discontinued
0.6154	Remote Similarity	NPD5956	Approved
0.6154	Remote Similarity	NPD6110	Phase 1
0.6154	Remote Similarity	NPD8368	Discontinued

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Structure

CID162009 OpenBabel06191715532D 48 51 0 0 1 0 0 0 0 0999 V2000 -6.2983 -11.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9334 -10.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5820 -9.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2171 -9.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8657 -8.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 -7.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1495 -6.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 -6.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -5.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 -5.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -6.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 -6.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -7.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -6.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -6.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -0.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -3.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -4.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 0.0259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8884 1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -3.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -1.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 -1.3254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3776 -5.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.9999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9921 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 0.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8584 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -2.2764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7468 -0.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9033 2.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -6.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -3.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 1.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -2.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -1.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -4.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 33 1 0 0 0 0 23 27 2 0 0 0 0 23 32 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 25 38 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 28 39 1 1 0 0 0 29 41 2 0 0 0 0 29 48 1 0 0 0 0 31 34 1 0 0 0 0 31 39 1 1 0 0 0 32 38 1 6 0 0 0 32 39 1 0 0 0 0 33 42 2 0 0 0 0 33 47 1 0 0 0 0 34 37 1 0 0 0 0 34 40 1 1 0 0 0 35 38 1 0 0 0 0 35 43 2 0 0 0 0 36 40 1 6 0 0 0 36 44 1 0 0 0 0 37 40 1 0 0 0 0 38 45 1 6 0 0 0 39 46 1 1 0 0 0 40 48 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	6451043
ChEMBL	CHEMBL2375782
ZINC

Physicochemical Properties

Molecular Weight:	668.43
ALogP:	-1.0635
MLogP:	4.98
XLogP:	7.944
# Rotatable Bonds:	28
Polar Surface Area:	130.36
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	48

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