NPASS Natural Product

Natural Product: NPC102336

Natural Product ID:	NPC102336
Common Name:	Cryptomeridiol
IUPAC Name:	(1R,4aR,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
Synonyms:	Cryptomeridiol
Molecular Formula:	C15H28O2
Standard InCHIKey:	LKKDASYGWYYFIK-ZJPTYJIISA-N
Standard InCHI:	InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11?,12-,14-,15-/m1/s1
Canonical SMILES:	CC(C1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)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
NPO25518	Hedychium coronarium	Species	Zingiberaceae	Eukaryota	Rhizomes			PMID[21106458]
NPO4537	Blumea glomerata	Species	Asteraceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
GI50	4
Others	4

Activity Type	# Activity
Cell Line	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT136	Cell Line	SK-N-SH	Homo sapiens	GI50	=	73600	nM	21106458
NPT136	Cell Line	SK-N-SH	Homo sapiens	LC50	=	90900	nM	21106458
NPT165	Cell Line	HeLa	Homo sapiens	GI50	=	75600	nM	21106458
NPT165	Cell Line	HeLa	Homo sapiens	LC50	>	100000	nM	21106458
NPT81	Cell Line	A549	Homo sapiens	GI50	=	14500	nM	21106458
NPT81	Cell Line	A549	Homo sapiens	LC50	=	27400	nM	21106458
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	62300	nM	21106458
NPT83	Cell Line	MCF7	Homo sapiens	LC50	=	87000	nM	21106458

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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 NPC102336 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	162
0.1-0.2	2852
0.2-0.3	12419
0.3-0.4	7320
0.4-0.5	4563
0.5-0.6	2810
0.6-0.7	621
0.7-0.8	132
0.8-0.85	6
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6761	Remote Similarity	NPC477602
0.6765	Remote Similarity	NPC163020
0.6769	Remote Similarity	NPC300442
0.6769	Remote Similarity	NPC474768
0.6769	Remote Similarity	NPC469791

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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 NPC102336 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	254
0.1-0.2	4109
0.2-0.3	3459
0.3-0.4	841
0.4-0.5	333
0.5-0.6	121
0.6-0.7	39
0.7-0.8	3
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
0.561	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD4223	Phase 3
0.5625	Remote Similarity	NPD4221	Approved
0.5641	Remote Similarity	NPD6929	Approved
0.5647	Remote Similarity	NPD6700	Approved

Showing 1 to 5 of 69 entries

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Structure

External Identifiers

PubChem CID	52940854
ChEMBL	CHEMBL1288770
ZINC

Physicochemical Properties

Molecular Weight:	240.21
ALogP:	0.1703
MLogP:	2.89
XLogP:	3.575
# Rotatable Bonds:	7
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	17

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