NPASS Natural Product

Natural Product: NPC32055

Natural Product ID:	NPC32055
Common Name:	18-Hydroxycassan-13,15-Diene
IUPAC Name:	[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methanol
Synonyms:
Molecular Formula:	C20H32O
Standard InCHIKey:	XMNZLNUFQJDGKT-VYJAJWGXSA-N
Standard InCHI:	InChI=1S/C20H32O/c1-5-15-7-9-17-16(14(15)2)8-10-18-19(3,13-21)11-6-12-20(17,18)4/h5,16-18,21H,1,6-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1
Canonical SMILES:	C=CC1=C(C)[C@H]2[C@H](CC1)[C@@]1(C)CCC[C@@]([C@@H]1CC2)(C)CO
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
NPO10318	Myrospermum frutescens	Species	Fabaceae	Eukaryota				PMID[12880308]
NPO10318	Myrospermum frutescens	Species	Fabaceae	Eukaryota				PMID[15497945]

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Biological Activity

Activity Type	# Activity
IC50	5
Others	1

Activity Type	# Activity
Cell Line	1
Organism	4
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio IC50	=	9		22560833
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	48000	nM	21823575
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	17400	nM	DrugMatrix in vitro pharmacology data
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	48600	nM	DrugMatrix in vitro pharmacology data
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	17000	nM	22647219
NPT859	Cell Line	HFF	Homo sapiens	IC50	=	149000	nM	DrugMatrix in vitro pharmacology data

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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 NPC32055 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	799
0.2-0.3	3991
0.3-0.4	12037
0.4-0.5	6610
0.5-0.6	4434
0.6-0.7	2226
0.7-0.8	572
0.8-0.85	101
0.85-0.9	13
0.9-0.95	7
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7763	Intermediate Similarity	NPC275910
0.7763	Intermediate Similarity	NPC65897
0.7763	Intermediate Similarity	NPC148977
0.7763	Intermediate Similarity	NPC85346
0.7763	Intermediate Similarity	NPC244385

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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 NPC32055 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	125
0.1-0.2	1132
0.2-0.3	4076
0.3-0.4	2610
0.4-0.5	783
0.5-0.6	262
0.6-0.7	127
0.7-0.8	42
0.8-0.85	4
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
0.5875	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD4730	Approved
0.5882	Remote Similarity	NPD7320	Approved
0.5882	Remote Similarity	NPD5168	Approved
0.5882	Remote Similarity	NPD6011	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC32055 OpenBabel07101719512D 21 23 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 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 2.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 8 1 1 0 0 0 16 17 1 0 0 0 0 17 20 1 6 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 19 3 1 6 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21674167
ChEMBL	CHEMBL457953
ZINC

Physicochemical Properties

Molecular Weight:	288.25
ALogP:	1.9883
MLogP:	3.55
XLogP:	6.679
# Rotatable Bonds:	6
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	21

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