NPASS Natural Product

Natural Product: NPC80297

Natural Product ID:	NPC80297
Common Name:	3-Epiglochidiol
IUPAC Name:	(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol
Synonyms:
Molecular Formula:	C30H50O2
Standard InCHIKey:	SWEUJTWPRYKNNX-AXLUDCLJSA-N
Standard InCHI:	InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1
Canonical SMILES:	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(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	Reference
NPO1019	Citrus hybr	Species	Rutaceae	Eukaryota	UNPD*
NPO10723	Penicillium viridicatum	Species	Aspergillaceae	Eukaryota	UNPD*
NPO11182	Hylocereus undatus	Species	Cactaceae	Eukaryota	UNPD*
NPO11321	Zanthoxylum rigidifolium	Species	Rutaceae	Eukaryota	UNPD*
NPO1358	Iris pallida	Species	Iridaceae	Eukaryota	UNPD*
NPO15518	Streptomyces netropsis	Species	Streptomycetaceae	Bacteria	UNPD*
NPO15601	Pyrus x bretschneideri	Species	Rosaceae	Eukaryota	UNPD*
NPO15769	Solidago chinensis	Species	Asteraceae	Eukaryota	UNPD*
NPO20434	Tolypocladium ophioglossoides	Species	Ophiocordycipitaceae	Eukaryota	UNPD*
NPO20523	Bacillus subtilis	Species	Bacillaceae	Bacteria	UNPD*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	<	50	%	25927586

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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 NPC80297 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	102
0.1-0.2	1260
0.2-0.3	4397
0.3-0.4	11875
0.4-0.5	5365
0.5-0.6	3413
0.6-0.7	3124
0.7-0.8	1066
0.8-0.85	191
0.85-0.9	66
0.9-0.95	21
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.8125	Intermediate Similarity	NPC470396
0.8125	Intermediate Similarity	NPC300499
0.8125	Intermediate Similarity	NPC148977
0.8133	Intermediate Similarity	NPC469987
0.8133	Intermediate Similarity	NPC472741

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 NPC80297 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	2046
0.2-0.3	4252
0.3-0.4	1994
0.4-0.5	333
0.5-0.6	192
0.6-0.7	153
0.7-0.8	55
0.8-0.85	3
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
0.6075	Remote Similarity	NPD6011	Approved
0.6082	Remote Similarity	NPD6051	Approved
0.6091	Remote Similarity	NPD4632	Approved
0.6098	Remote Similarity	NPD371	Approved
0.6105	Remote Similarity	NPD7146	Approved

Showing 1 to 5 of 200 entries

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Structure

CID80297 OpenBabel06191715422D 32 36 0 0 1 0 0 0 0 0999 V2000 5.7032 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 1.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -0.4723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6402 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6393 0.9465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4598 2.3657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8205 2.3666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4605 -0.4728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4593 1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -1.4191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8202 -0.4732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8199 1.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3100 2.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 18 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 19 18 1 6 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 6 0 0 0 21 26 1 0 0 0 0 21 30 1 1 0 0 0 22 29 1 1 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 1 0 0 0 24 30 1 1 0 0 0 24 32 1 0 0 0 0 25 27 1 1 0 0 0 27 5 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 1 0 0 0 30 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	488250
ChEMBL	CHEMBL3581953
ZINC

Physicochemical Properties

Molecular Weight:	442.38
ALogP:	2.6582
MLogP:	4.54
XLogP:	10.238
# Rotatable Bonds:	10
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	32

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