NPASS Natural Product

Natural Product: NPC477724

Natural Product ID:	NPC477724
Common Name:	Petrotetrayndiol B
IUPAC Name:	(3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol
Synonyms:
Molecular Formula:	C46H72O2
Standard InCHIKey:	WZGVLTCUKBJJMW-VDMGAKNHSA-N
Standard InCHI:	InChI=1S/C46H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,45-48H,7-20,23-26,29-39,42H2/b6-5-,22-21+,28-27+/t45-,46-/m1/s1
Canonical SMILES:	C#C/C=CCCCCCCCCCCCCCC/C=C/CCCC/C=C/CCCCC#C[C@H](C#CCCCCCCCC[C@@H](C#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	Isolation Part	Collection Location	Collection Time	Reference
NPO32667	petrosia sp.	Species	Petrosiidae	Eukaryota		(15-25 m depth) off Komun Island, Korea	1995-JUL	PMID[10217707]

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Biological Activity

Activity Type	# Activity
ED50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT146	Cell Line	SK-OV-3	Homo sapiens	ED50	=	2.2	ug/ml	10217707
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	1.9	ug/ml	10217707
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	=	3.7	ug/ml	10217707
NPT574	Cell Line	XF498	Homo sapiens	ED50	>	3	ug/ml	10217707
NPT81	Cell Line	A549	Homo sapiens	ED50	=	1.7	ug/ml	10217707

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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 NPC477724 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	70
0.1-0.2	1956
0.2-0.3	12429
0.3-0.4	9212
0.4-0.5	5396
0.5-0.6	1422
0.6-0.7	285
0.7-0.8	64
0.8-0.85	32
0.85-0.9	2
0.9-0.95	19
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.6491	Remote Similarity	NPC207815
0.65	Remote Similarity	NPC87564
0.65	Remote Similarity	NPC154245
0.65	Remote Similarity	NPC88966
0.65	Remote Similarity	NPC424

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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 NPC477724 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	97
0.1-0.2	2880
0.2-0.3	4458
0.3-0.4	1330
0.4-0.5	277
0.5-0.6	108
0.6-0.7	11
0.7-0.8	0
0.8-0.85	0
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
0.561	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD5326	Phase 3
0.5616	Remote Similarity	NPD3212	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD4627	Clinical (unspecified phase)
0.5658	Remote Similarity	NPD6933	Approved

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Structure

External Identifiers

PubChem CID	44559096
ChEMBL	CHEMBL503214
ZINC

Physicochemical Properties

Molecular Weight:	656.55
ALogP:	-2.1286
MLogP:	6.3
XLogP:	18.268
# Rotatable Bonds:	34
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	48

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