NPASS Natural Product

Natural Product: NPC157257

Natural Product ID:	NPC157257
Common Name:	3Beta-Hydroxy-7Beta,25-Dimethoxycucurbita-5,23(E)-Diene
IUPAC Name:	(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms:
Molecular Formula:	C32H54O3
Standard InCHIKey:	OJXKMMLNVLFMJM-QTACYZFBSA-N
Standard InCHI:	InChI=1S/C32H54O3/c1-21(12-11-16-28(2,3)35-10)22-15-17-32(8)27-25(34-9)20-24-23(13-14-26(33)29(24,4)5)30(27,6)18-19-31(22,32)7/h11,16,20-23,25-27,33H,12-15,17-19H2,1-10H3/b16-11+/t21-,22-,23-,25+,26+,27-,30+,31-,32+/m1/s1
Canonical SMILES:	CO[C@H]1C=C2[C@H]([C@]3([C@@H]1[C@]1(C)CC[C@@H]([C@]1(CC3)C)[C@@H](C/C=C/C(OC)(C)C)C)C)CC[C@@H](C2(C)C)O
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
NPO8182	Momordica charantia	Species	Cucurbitaceae	Eukaryota	Stems			PMID[18637688]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1086	Cell Line	SK-HEP1	Homo sapiens	IC50	>	100000	nM	23691978

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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 NPC157257 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	114
0.1-0.2	870
0.2-0.3	3018
0.3-0.4	8272
0.4-0.5	8545
0.5-0.6	4657
0.6-0.7	3764
0.7-0.8	1372
0.8-0.85	163
0.85-0.9	86
0.9-0.95	25
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8193	Intermediate Similarity	NPC11908
0.8193	Intermediate Similarity	NPC476314
0.8193	Intermediate Similarity	NPC85346
0.8193	Intermediate Similarity	NPC65897
0.8193	Intermediate Similarity	NPC205455

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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 NPC157257 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	1162
0.2-0.3	3793
0.3-0.4	2600
0.4-0.5	960
0.5-0.6	206
0.6-0.7	228
0.7-0.8	64
0.8-0.85	8
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.64	Remote Similarity	NPD5281	Approved
0.64	Remote Similarity	NPD5284	Approved
0.6404	Remote Similarity	NPD6335	Approved
0.6413	Remote Similarity	NPD3617	Approved
0.6413	Remote Similarity	NPD5784	Clinical (unspecified phase)

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Structure

NPC157257 OpenBabel07101718182D 35 38 0 0 1 0 0 0 0 0999 V2000 -2.2382 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -6.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 0.4067 -1.9135 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -6.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -3.0032 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 4.3301 0.5000 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 -1.8781 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 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 0.8660 -1.5000 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 -1.2601 -2.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 2 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 2.5981 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 1 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 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1871 -5.1132 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 2 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 0.0000 -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 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -5.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 7 31 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 1 1 1 0 0 0 21 22 1 0 0 0 0 22 31 1 1 0 0 0 23 24 1 0 0 0 0 23 30 1 1 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 1 0 0 0 26 29 1 0 0 0 0 26 33 1 1 0 0 0 27 30 1 6 0 0 0 27 32 1 0 0 0 0 28 35 1 0 0 0 0 30 6 1 1 0 0 0 31 32 1 1 0 0 0 32 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	16079963
ChEMBL	CHEMBL469190
ZINC

Physicochemical Properties

Molecular Weight:	486.41
ALogP:	2.7103
MLogP:	4.65
XLogP:	8.509
# Rotatable Bonds:	17
Polar Surface Area:	38.69
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	35

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