NPASS Natural Product

Natural Product: NPC188997

Natural Product ID:	NPC188997
Common Name:	Disydonol B
IUPAC Name:	(2S)-2-[4-(hydroxymethyl)-2-[5-(hydroxymethyl)-2-[(2R)-2-hydroxy-6-methylheptan-2-yl]phenoxy]phenyl]-6-methylheptan-2-ol
Synonyms:	Disydonol B
Molecular Formula:	C30H46O5
Standard InCHIKey:	YNILOTVTYNLFBA-RNPORBBMSA-N
Standard InCHI:	InChI=1S/C30H46O5/c1-21(2)9-7-15-29(5,33)25-13-11-23(19-31)17-27(25)35-28-18-24(20-32)12-14-26(28)30(6,34)16-8-10-22(3)4/h11-14,17-18,21-22,31-34H,7-10,15-16,19-20H2,1-6H3/t29-,30+
Canonical SMILES:	OCc1ccc(c(c1)Oc1cc(CO)ccc1[C@@](CCCC(C)C)(O)C)[C@](CCCC(C)C)(O)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
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	isolated from the sponge Xestospongia testudinaria			PMID[22225637]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2306	Cell Line	Ca-Ski	Homo sapiens	IC50	>	100	ug/ml	23398362
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	100	ug/ml	23398362

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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 NPC188997 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	220
0.1-0.2	1004
0.2-0.3	1967
0.3-0.4	5737
0.4-0.5	7951
0.5-0.6	2768
0.6-0.7	7518
0.7-0.8	3273
0.8-0.85	400
0.85-0.9	49
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.819	Intermediate Similarity	NPC475225
0.8195	Intermediate Similarity	NPC223008
0.8195	Intermediate Similarity	NPC296915
0.8195	Intermediate Similarity	NPC115335
0.8195	Intermediate Similarity	NPC97834

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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 NPC188997 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	227
0.1-0.2	858
0.2-0.3	1275
0.3-0.4	2362
0.4-0.5	2173
0.5-0.6	1202
0.6-0.7	813
0.7-0.8	237
0.8-0.85	12
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7133	Intermediate Similarity	NPD4476	Approved
0.7133	Intermediate Similarity	NPD4477	Approved
0.7133	Intermediate Similarity	NPD2438	Suspended
0.7133	Intermediate Similarity	NPD1551	Phase 2
0.7143	Intermediate Similarity	NPD3847	Discontinued

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Structure

NPC188997 OpenBabel07101718202D 35 36 0 0 1 0 0 0 0 0999 V2000 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 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 1.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 3.4641 -1.0000 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 3.4641 0.0000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 2.5981 -2.5000 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 4.3301 4.5000 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 2.5981 -1.5000 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 2.5981 0.5000 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 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 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 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 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 27 1 0 0 0 0 18 24 2 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 35 1 0 0 0 0 28 35 1 0 0 0 0 29 5 1 6 0 0 0 29 33 1 0 0 0 0 30 6 1 6 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57398805
ChEMBL	CHEMBL1946641
ZINC

Physicochemical Properties

Molecular Weight:	486.33
ALogP:	-0.0707
MLogP:	4.21
XLogP:	7.504
# Rotatable Bonds:	24
Polar Surface Area:	90.15
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	35

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