NPASS Natural Product

Natural Product: NPC24869

Natural Product ID:	NPC24869
Common Name:	Albatrelin E
IUPAC Name:
Synonyms:	Albatrelin E
Molecular Formula:	C44H60O5
Standard InCHIKey:	AAJBNCIQOCECIN-OAEQVLRSSA-N
Standard InCHI:	InChI=1S/C44H60O5/c1-28(2)15-11-17-30(5)19-13-21-32(7)23-25-36-34(9)40(39(46)27-38(36)45)41-35(10)42(47)44(49)37(43(41)48)26-24-33(8)22-14-20-31(6)18-12-16-29(3)4/h15-16,19-20,23-24,27,45-46,49H,11-14,17-18,21-22,25-26H2,1-10H3/b30-19+,31-20+,32-23+,33-24+
Canonical SMILES:	C/C(=CCC1=C(O)C(=O)C(=C(C1=O)c1c(O)cc(c(c1C)C/C=C(/CC/C=C(/CCC=C(C)C)C)C)O)C)/CC/C=C(/CCC=C(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
NPO10941	Albatrellus ovinus	Species	Albatrellaceae	Eukaryota				PMID[23305465]

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Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	3
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	40000	nM	23822611
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	23822611
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	21784631

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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 NPC24869 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	226
0.1-0.2	1121
0.2-0.3	1991
0.3-0.4	5187
0.4-0.5	8310
0.5-0.6	3662
0.6-0.7	6553
0.7-0.8	3621
0.8-0.85	203
0.85-0.9	15
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8014	Intermediate Similarity	NPC156872
0.8014	Intermediate Similarity	NPC472600
0.8014	Intermediate Similarity	NPC472601
0.8015	Intermediate Similarity	NPC176208
0.8015	Intermediate Similarity	NPC307174

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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 NPC24869 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	265
0.1-0.2	944
0.2-0.3	1346
0.3-0.4	2595
0.4-0.5	2292
0.5-0.6	1168
0.6-0.7	474
0.7-0.8	75
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
0.6566	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD3926	Phase 2
0.6568	Remote Similarity	NPD7074	Phase 3
0.6569	Remote Similarity	NPD9281	Approved
0.6571	Remote Similarity	NPD4093	Discontinued

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Structure

NPC24869 OpenBabel07101718322D 49 50 0 0 0 0 0 0 0 0999 V2000 10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 28 2 0 0 0 0 16 29 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 30 2 0 0 0 0 20 31 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 32 2 0 0 0 0 24 26 1 0 0 0 0 24 33 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 2 0 0 0 0 27 39 1 0 0 0 0 34 36 2 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 35 42 1 0 0 0 0 36 38 1 0 0 0 0 37 43 1 0 0 0 0 37 44 2 0 0 0 0 38 45 1 0 0 0 0 39 40 2 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 47 2 0 0 0 0 43 48 2 0 0 0 0 44 49 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL2332225
ZINC

Physicochemical Properties

Molecular Weight:	668.44
ALogP:	8.3051
MLogP:	5.75
XLogP:	11.373
# Rotatable Bonds:	30
Polar Surface Area:	94.83
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	49

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Structure MOL file
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