NPASS Natural Product

Natural Product: NPC257017

Natural Product ID:	NPC257017
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C40H62O8
Standard InCHIKey:	OJSQLQBNCVDSFR-LYGGWFSHSA-N
Standard InCHI:	InChI=1S/C40H62O8/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/h14-15,23-24,28,31-32,34,36,44-46H,7-13,16-22,25-26H2,1-6H3/b15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1
Canonical SMILES:	CCCCCCCC/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]

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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	=	1200	nM	22304303

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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 NPC257017 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

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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 NPC257017 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

NPC257017 OpenBabel07101718312D 48 51 0 0 1 0 0 0 0 0999 V2000 -11.1631 9.6838 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 -10.1766 9.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8252 8.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8387 8.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4873 7.4837 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 1 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 6 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 6 0 0 0 32 38 1 1 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 1 0 0 0 36 44 1 0 0 0 0 37 40 1 0 0 0 0 38 45 1 1 0 0 0 39 46 1 6 0 0 0 40 48 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	72714534
ChEMBL	CHEMBL2375793
ZINC

Physicochemical Properties

Molecular Weight:	670.44
ALogP:	-2.4577
MLogP:	4.98
XLogP:	8.271
# Rotatable Bonds:	29
Polar Surface Area:	130.36
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	48

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