NPASS Natural Product

Natural Product: NPC11908

Natural Product ID:	NPC11908
Common Name:	3Beta,15Alpha-Dihydroxymansumbinol
IUPAC Name:	(3S,5R,8R,9R,10R,13R,14R,15S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Synonyms:
Molecular Formula:	C22H36O2
Standard InCHIKey:	JFYPLXOOAASGRS-TUUZUYIFSA-N
Standard InCHI:	InChI=1S/C22H36O2/c1-19(2)15-10-13-21(4)16(20(15,3)12-11-17(19)23)8-6-14-7-9-18(24)22(14,21)5/h7,9,14-18,23-24H,6,8,10-13H2,1-5H3/t14-,15+,16-,17+,18+,20+,21-,22+/m1/s1
Canonical SMILES:	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)[C@@H](O)C=C2)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	Collection Location	Collection Time	Reference
NPO1524	Rosa rugosa	Species	Rosaceae	Eukaryota	Roots			PMID[24461297]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT462	Individual Protein	Sucrase-isomaltase	Rattus norvegicus	Inhibition	=	40.03	%	16933872
NPT462	Individual Protein	Sucrase-isomaltase	Rattus norvegicus	IC50	>	1000000	nM	10.6019/CHEMBL1201861

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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 NPC11908 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	88
0.1-0.2	835
0.2-0.3	3225
0.3-0.4	9871
0.4-0.5	7744
0.5-0.6	4617
0.6-0.7	3162
0.7-0.8	1042
0.8-0.85	227
0.85-0.9	71
0.9-0.95	7
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8193	Intermediate Similarity	NPC157257
0.8193	Intermediate Similarity	NPC477578
0.8193	Intermediate Similarity	NPC22133
0.8205	Intermediate Similarity	NPC46160
0.8205	Intermediate Similarity	NPC107059

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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 NPC11908 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	124
0.1-0.2	1185
0.2-0.3	3967
0.3-0.4	2545
0.4-0.5	858
0.5-0.6	241
0.6-0.7	190
0.7-0.8	47
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
0.6161	Remote Similarity	NPD7516	Approved
0.6163	Remote Similarity	NPD4732	Discontinued
0.6168	Remote Similarity	NPD5250	Approved
0.6168	Remote Similarity	NPD5249	Phase 3
0.6168	Remote Similarity	NPD5169	Approved

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Structure

NPC11908 OpenBabel07101718182D 24 27 0 0 1 0 0 0 0 0999 V2000 3.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.8660 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 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 -0.9511 -1.3090 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 -1.5388 -0.5000 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 4.3301 0.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 1 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 2.5981 0.5000 0.0000 C 0 0 2 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 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 4 21 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 6 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 1 0 0 0 18 22 1 6 0 0 0 18 24 1 0 0 0 0 20 3 1 1 0 0 0 21 22 1 6 0 0 0 22 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	76317773
ChEMBL	CHEMBL3114760
ZINC

Physicochemical Properties

Molecular Weight:	332.27
ALogP:	1.4847
MLogP:	3.66
XLogP:	5.951
# Rotatable Bonds:	7
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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