NPASS Natural Product

Natural Product: NPC194208

Natural Product ID:	NPC194208
Common Name:	Alpha-Cadinol
IUPAC Name:	(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Synonyms:	Alpha-Cadinol
Molecular Formula:	C15H26O
Standard InCHIKey:	LHYHMMRYTDARSZ-BYNSBNAKSA-N
Standard InCHI:	InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
Canonical SMILES:	CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CC[C@H]2C(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	Reference
NPO10294	Homalomena aromatica	Species	Araceae	Eukaryota		UNPD*
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota		UNPD*
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota		UNPD*
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota		UNPD*
NPO10957	Cladosiphon okamuranus	Species	Chordariaceae	Eukaryota		UNPD*
NPO11190	Veronica polita	Species	Plantaginaceae	Eukaryota		UNPD*
NPO11313	Juniperus formosana	Species	Cupressaceae	Eukaryota	Leaves	PMID[24273878]
NPO11313	Juniperus formosana	Species	Cupressaceae	Eukaryota	fruit	PMID[24273878]
NPO11576	Glycosmis macrophylla	Species	Rutaceae	Eukaryota		UNPD*
NPO11602	Litsea acutivena	Species	Lauraceae	Eukaryota	Twigs	PMID[22224304]

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Biological Activity

Activity Type	# Activity
EC50	1
ED50	3
Others	10

Activity Type	# Activity
Cell Line	4
Individual Protein	1
Organism	7
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1381	Organism	Aedes aegypti	Aedes aegypti	LC50	=	2	ug/ml	9014350
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	7.78	ug/ml	9014350
NPT1515	Organism	SARS coronavirus	SARS coronavirus	EC50	=	4440	nM	17663539
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	<	25	%	17663539
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	=	25	%	17663539
NPT1515	Organism	SARS coronavirus	SARS coronavirus	Inhibition	=	50	%	17663539
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	9.4	ug/ml	9014350
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	76800	nM	17663539
NPT2	Others	Unspecified		Ratio CC50/EC50	=	17.3		17663539
NPT2	Others	Unspecified		Ratio	>	2.2		14510596

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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 NPC194208 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	81
0.1-0.2	1008
0.2-0.3	5267
0.3-0.4	12015
0.4-0.5	6068
0.5-0.6	4301
0.6-0.7	1735
0.7-0.8	373
0.8-0.85	28
0.85-0.9	11
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7432	Intermediate Similarity	NPC6978
0.7458	Intermediate Similarity	NPC329773
0.746	Intermediate Similarity	NPC278550
0.7463	Intermediate Similarity	NPC208198
0.7463	Intermediate Similarity	NPC282619

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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 NPC194208 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	111
0.1-0.2	1676
0.2-0.3	4279
0.3-0.4	2231
0.4-0.5	495
0.5-0.6	257
0.6-0.7	99
0.7-0.8	13
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
0.5644	Remote Similarity	NPD5250	Approved
0.5644	Remote Similarity	NPD5169	Approved
0.5644	Remote Similarity	NPD5249	Phase 3
0.5644	Remote Similarity	NPD6883	Approved
0.5644	Remote Similarity	NPD7290	Approved

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Structure

External Identifiers

PubChem CID	10398656
ChEMBL	CHEMBL486795
ZINC

Physicochemical Properties

Molecular Weight:	222.20
ALogP:	1.3641
MLogP:	3
XLogP:	4.476
# Rotatable Bonds:	6
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	16

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