NPASS Natural Product

Natural Product: NPC41539

Natural Product ID:	NPC41539
Common Name:	Ganoderone A
IUPAC Name:	(5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
Synonyms:
Molecular Formula:	C30H46O3
Standard InCHIKey:	SDAWCNCFVWQZDP-GOUGDUPLSA-N
Standard InCHI:	InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
Canonical SMILES:	OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)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	Reference
NPO11201	Barleria strigosa	Species	Acanthaceae	Eukaryota	UNPD*
NPO12142	Solanum nodiflorum	Species	Solanaceae	Eukaryota	UNPD*
NPO12787	Phora hyperborea	Species	Phoridae	Eukaryota	UNPD*
NPO13953	Gouania lupuloides	Species	Rhamnaceae	Eukaryota	UNPD*
NPO14438	Coussarea brevicaulis	Species	Rubiaceae	Eukaryota	UNPD*
NPO14563	Kalimeris shimadae	Species	Asteraceae	Eukaryota	UNPD*
NPO14696	Frullania inflata	Species	Frullaniaceae	Eukaryota	UNPD*
NPO14984	Agelenopsis aperta	Species	Agelenidae	Eukaryota	UNPD*
NPO15560	Penicillium camemberti	Species	Aspergillaceae	Eukaryota	UNPD*
NPO27375	Sphingomonas paucimobilis	Species	Sphingomonadaceae	Bacteria	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	5

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

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1088	Individual Protein	3-hydroxy-3-methylglutaryl-coenzyme A reductase	Sus scrofa	IC50	>	100000	nM	26287401
NPT111	Cell Line	K562	Homo sapiens	IC50	=	27700	nM	26287401
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	IC50	=	0.3	ug/ml	16378363
NPT2	Others	Unspecified		IC50	=	13700	nM	26287401
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	28500	nM	26287401

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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 NPC41539 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	98
0.1-0.2	770
0.2-0.3	4148
0.3-0.4	11002
0.4-0.5	6126
0.5-0.6	4987
0.6-0.7	2769
0.7-0.8	865
0.8-0.85	103
0.85-0.9	16
0.9-0.95	3
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7805	Intermediate Similarity	NPC476346
0.7812	Intermediate Similarity	NPC195290
0.7812	Intermediate Similarity	NPC204450
0.7812	Intermediate Similarity	NPC473424
0.7816	Intermediate Similarity	NPC209882

Showing 1 to 5 of 200 entries

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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 NPC41539 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	119
0.1-0.2	1260
0.2-0.3	4247
0.3-0.4	2585
0.4-0.5	494
0.5-0.6	171
0.6-0.7	207
0.7-0.8	68
0.8-0.85	10
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
0.6413	Remote Similarity	NPD7332	Phase 2
0.6413	Remote Similarity	NPD4252	Approved
0.6422	Remote Similarity	NPD5215	Approved
0.6422	Remote Similarity	NPD5127	Approved
0.6422	Remote Similarity	NPD5217	Approved

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Structure

CID41539 OpenBabel06191715372D 33 36 0 0 1 0 0 0 0 0999 V2000 -0.0026 5.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 2.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -2.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 -2.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 3.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 5.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 5.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.4338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8442 1.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6875 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -1.4606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2180 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5262 5.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 19 2 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 20 2 1 6 0 0 0 20 21 1 0 0 0 0 21 29 1 6 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 32 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 27 1 0 0 0 0 25 33 2 0 0 0 0 26 30 1 0 0 0 0 28 5 1 6 0 0 0 29 30 1 6 0 0 0 30 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11705156
ChEMBL	CHEMBL457601
ZINC

Physicochemical Properties

Molecular Weight:	454.34
ALogP:	2.7995
MLogP:	4.43
XLogP:	5.96
# Rotatable Bonds:	13
Polar Surface Area:	54.37
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	33

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