NPASS Natural Product

Natural Product: NPC202389

Natural Product ID:	NPC202389
Common Name:	Ganoderol B
IUPAC Name:	(3S,5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms:
Molecular Formula:	C30H48O2
Standard InCHIKey:	AOXXVRDKZLRGTJ-AZIDVCJLSA-N
Standard InCHI:	InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1
Canonical SMILES:	OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)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*
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota	TM-MC*

Showing 1 to 10 of 17 entries

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Biological Activity

Activity Type	# Activity
IC50	6
Others	6

Activity Type	# Activity
Cell Line	1
Individual Protein	3
Organism	2
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Activity	=	50	%	17499997
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	101000	nM	23092389
NPT2	Others	Unspecified		Inhibition	=	37	%	17499997
NPT2	Others	Unspecified		Ratio IC50	=	5		24070782
NPT2	Others	Unspecified		IC50	=	110100	nM	24070782
NPT2	Others	Unspecified		IC50	=	119800	nM	26287401
NPT2	Others	Unspecified		IC50	=	13720	nM	27335254
NPT2	Others	Unspecified		Activity	=	91.32	%	27335254
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	26780	nM	21924611
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	49	%	17499997

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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 NPC202389 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	107
0.1-0.2	795
0.2-0.3	3138
0.3-0.4	9491
0.4-0.5	8248
0.5-0.6	4390
0.6-0.7	3239
0.7-0.8	1111
0.8-0.85	233
0.85-0.9	105
0.9-0.95	31
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8315	Intermediate Similarity	NPC474922
0.8333	Intermediate Similarity	NPC474493
0.8333	Intermediate Similarity	NPC478102
0.8333	Intermediate Similarity	NPC190713
0.8333	Intermediate Similarity	NPC182717

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 NPC202389 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	132
0.1-0.2	1128
0.2-0.3	3926
0.3-0.4	2609
0.4-0.5	873
0.5-0.6	213
0.6-0.7	210
0.7-0.8	58
0.8-0.85	9
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6389	Remote Similarity	NPD5249	Phase 3
0.6389	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD5247	Approved
0.6389	Remote Similarity	NPD5248	Approved
0.6389	Remote Similarity	NPD5135	Approved

Showing 1 to 5 of 200 entries

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Structure

CID202389 OpenBabel06191715592D 32 35 0 0 1 0 0 0 0 0999 V2000 1.4609 -5.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -3.2213 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 2.2085 -3.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 -4.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -2.5352 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 -1.6881 1.9480 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 1.6863 0.0005 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 3.0007 -5.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -5.1008 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 -0.8439 0.4869 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 1 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 3.3969 -6.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 1.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 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 20 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 2 1 1 0 0 0 21 22 1 0 0 0 0 22 29 1 6 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 6 0 0 0 26 27 1 0 0 0 0 26 32 1 6 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	13934286
ChEMBL	CHEMBL240972
ZINC

Physicochemical Properties

Molecular Weight:	440.37
ALogP:	3.1854
MLogP:	4.54
XLogP:	8.545
# Rotatable Bonds:	14
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	32

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