NPASS Natural Product

Natural Product: NPC314535

Natural Product ID:	NPC314535
Common Name:	3-[3-[5-[5-(4,5-Dihydroxy-6-Methyloxan-2-Yl)Oxy-4-Hydroxy-6-Methyloxan-2-Yl]Oxy-4-Hydroxy-6-Methyloxan-2-Yl]Oxy-12,14-Dihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2H-Furan-5-One
IUPAC Name:	3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Synonyms:
Molecular Formula:	C41H64O14
Standard InCHIKey:	LTMHDMANZUZIPE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3
Canonical SMILES:	O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16149	Streptomyces purpurascens	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO31777	Streptomyces eusa3b	Species	Streptomycetaceae	Bacteria	StreptomeDB*

Showing 1 to 3 of 3 entries

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Biological Activity

Activity Type	# Activity
AC50	6
Potency	4

Activity Type	# Activity
Others	10

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Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	21671.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	2.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	19314.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	AC50	800	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	AC50	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	AC50	4978.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	AC50	9933.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	AC50	111.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	AC50	1000	nM	PubChem BioAssay data set

Showing 1 to 9 of 9 entries

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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 NPC314535 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	178
0.1-0.2	1128
0.2-0.3	3134
0.3-0.4	5802
0.4-0.5	9168
0.5-0.6	5543
0.6-0.7	3503
0.7-0.8	1839
0.8-0.85	338
0.85-0.9	164
0.9-0.95	37
0.95-1	55

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Similarity Score	Similarity Level	Natural Product ID
0.8571	High Similarity	NPC69737
0.8571	High Similarity	NPC269627
0.8571	High Similarity	NPC476127
0.8571	High Similarity	NPC160816
0.8583	High Similarity	NPC471082

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 NPC314535 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	1499
0.2-0.3	3939
0.3-0.4	2396
0.4-0.5	643
0.5-0.6	310
0.6-0.7	146
0.7-0.8	30
0.8-0.85	1
0.85-0.9	3
0.9-0.95	1
0.95-1	10

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5935	Remote Similarity	NPD5284	Approved
0.5935	Remote Similarity	NPD7087	Discontinued
0.5935	Remote Similarity	NPD5281	Approved
0.5948	Remote Similarity	NPD7514	Phase 3
0.595	Remote Similarity	NPD6672	Approved

Showing 1 to 5 of 200 entries

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Structure

CID314535 OpenBabel06191716122D 55 62 0 0 1 0 0 0 0 0999 V2000 3.6103 -7.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 -0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -6.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 3.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 5.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 3.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 4.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 6.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 8.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 1.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 4.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -8.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -4.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 7.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -7.6842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5183 -1.0951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3808 -5.3678 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1374 7.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 2.5596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7112 0.9123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6716 6.8031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8306 4.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0874 3.8468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5002 -8.9714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6407 -2.3822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3134 -5.0077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0715 5.1339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0885 8.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -0.7350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9650 -7.3241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8456 -3.7205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4513 -8.6623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3104 -2.0732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4298 -5.6768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2953 2.8686 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6716 5.8031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6227 5.4940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2923 -9.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 -3.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 5.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 9.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -9.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 4.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 7.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -7.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -0.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -4.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -6.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 -2.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 39 1 0 0 0 0 11 41 1 0 0 0 0 12 22 2 0 0 0 0 12 32 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 14 31 1 0 0 0 0 15 28 1 0 0 0 0 15 34 1 0 0 0 0 16 29 1 0 0 0 0 16 33 1 0 0 0 0 17 30 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 36 1 0 0 0 0 19 50 1 0 0 0 0 20 37 1 0 0 0 0 20 51 1 0 0 0 0 21 38 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 24 53 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 39 1 0 0 0 0 28 36 1 0 0 0 0 28 42 1 0 0 0 0 29 37 1 0 0 0 0 29 43 1 0 0 0 0 30 38 1 0 0 0 0 30 44 1 0 0 0 0 31 40 1 0 0 0 0 31 45 1 0 0 0 0 32 46 2 0 0 0 0 32 49 1 0 0 0 0 33 51 1 0 0 0 0 33 53 1 0 0 0 0 34 50 1 0 0 0 0 34 54 1 0 0 0 0 35 52 1 0 0 0 0 35 55 1 0 0 0 0 36 47 1 0 0 0 0 37 55 1 0 0 0 0 38 54 1 0 0 0 0 40 41 1 0 0 0 0 41 48 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3062
ChEMBL	CHEMBL20692
ZINC

Physicochemical Properties

Molecular Weight:	780.43
ALogP:	-3.6782
MLogP:	4.43
XLogP:	2.174
# Rotatable Bonds:	18
Polar Surface Area:	203.06
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# Rings:	8
# Heavy Atoms:	55

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