NPASS Natural Product

Natural Product: NPC101475

Natural Product ID:	NPC101475
Common Name:	Erythrodiol
IUPAC Name:	(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Synonyms:	Erythrodiol
Molecular Formula:	C30H50O2
Standard InCHIKey:	PSZDOEIIIJFCFE-OSQDELBUSA-N
Standard InCHI:	InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
Canonical SMILES:	OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(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
NPO10791	Uvaria grandiflora	Species	Annonaceae	Eukaryota	UNPD*
NPO11194	Bombus hortorum	Species	Apidae	Eukaryota	UNPD*
NPO11599	Elaeagnus commutata	Species	Elaeagnaceae	Eukaryota	UNPD*
NPO11881	Adenopeltis colliguaya	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO1210	Polyporus cinnabarinus	Species	Polyporaceae	Eukaryota	UNPD*
NPO12416	Quercus mongolica	Species	Fagaceae	Eukaryota	UNPD*
NPO12429	Acicarpha tribuloides	Species	Calyceraceae	Eukaryota	UNPD*
NPO1245	Eunicella cavolinii	Species	Gorgoniidae	Eukaryota	UNPD*
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota	UNPD*
NPO12555	Aspergillus quadrilineatus	Species	Aspergillaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	1
IC50	16
Others	16

Activity Type	# Activity
Cell Line	9
Individual Protein	6
Organism	7
Others	11

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT115	Organism	Mycobacterium tuberculosis H37Ra	Mycobacterium tuberculosis H37Ra	IC50	=	157000	nM	26473275
NPT1270	Individual Protein	Aldo-keto reductase family 1 member B10	Homo sapiens	IC50	=	30000	nM	21561086
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	50	ppm	10.1016/S0305-1978(98)00131-8
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	>	20000	nM	18707891
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Activity	=	70	%	25264584
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	85	%	25264584
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	9600	nM	25264584
NPT1886	Cell Line	J774	Mus musculus	IC50	=	50300	nM	17637068
NPT2	Others	Unspecified		Ratio IC50	=	4.2		17637068
NPT2	Others	Unspecified		Activity	=	0	%	2832544

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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 NPC101475 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	933
0.2-0.3	3724
0.3-0.4	11202
0.4-0.5	6586
0.5-0.6	3628
0.6-0.7	3183
0.7-0.8	1077
0.8-0.85	276
0.85-0.9	139
0.9-0.95	17
0.95-1	26

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Similarity Score	Similarity Level	Natural Product ID
0.8452	Intermediate Similarity	NPC477872
0.8452	Intermediate Similarity	NPC130278
0.8452	Intermediate Similarity	NPC210037
0.8452	Intermediate Similarity	NPC471432
0.8452	Intermediate Similarity	NPC7260

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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 NPC101475 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	1377
0.2-0.3	4123
0.3-0.4	2451
0.4-0.5	637
0.5-0.6	207
0.6-0.7	187
0.7-0.8	41
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6182	Remote Similarity	NPD7115	Discovery
0.6182	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.619	Remote Similarity	NPD4244	Approved
0.619	Remote Similarity	NPD4245	Approved
0.6211	Remote Similarity	NPD5764	Clinical (unspecified phase)

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Structure

CID101475 OpenBabel06191715442D 32 36 0 0 1 0 0 0 0 0999 V2000 4.4649 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -0.4865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6852 0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5279 2.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2131 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.4595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8426 -0.4865 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 2.5279 -1.4595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3705 -2.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 2.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 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 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 27 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 30 1 6 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 23 27 1 1 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 32 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 19 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	101761
ChEMBL	CHEMBL400074
ZINC

Physicochemical Properties

Molecular Weight:	442.38
ALogP:	1.9209
MLogP:	4.54
XLogP:	9.359
# 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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