Natural Product: NPC201657

Natural Product ID:  NPC201657
Common Name:   (4Ar,5R,6As,6Br,9R,10R,11S,12Ar,14Bs)-5,10,11-Trihydroxy-9-(Hydroxymethyl)-2,2,6A,6B,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
IUPAC Name:   (4aR,5R,6aS,6bR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:  
Molecular Formula:   C30H48O6
Standard InCHIKey:  KGGGRGBDMBZXKF-NAOQAKNZSA-N
Standard InCHI:  InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20?,21?,22+,23-,26-,27-,28+,29+,30+/m0/s1
Canonical SMILES:  OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota HerDing*
NPO14942 Picea glehnii Species Pinaceae Eukaryota HerDing*
NPO29808 Platycodon grandiflorum Species Campanulaceae Eukaryota HerDing*
NPO31520 Polygonum multiflorum Species Polygonaceae Eukaryota HerDing*
NPO21551 Radix platycodi Species Lymnaeidae Eukaryota TCMID*
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota TCMID*
NPO14942 Picea glehnii Species Pinaceae Eukaryota TCMID*
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota TCMID*
NPO214 Platycodon grandiflorus Species Campanulaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 3662.6 nM PubChem BioAssay data set

  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 NPC201657 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9889 High Similarity NPC261935
0.9889 High Similarity NPC106112
0.978 High Similarity NPC111214
0.978 High Similarity NPC29765
0.978 High Similarity NPC271614
0.9775 High Similarity NPC231063
0.9775 High Similarity NPC145667
0.9775 High Similarity NPC88116
0.9775 High Similarity NPC263548
0.9775 High Similarity NPC20235
0.9775 High Similarity NPC282395
0.9775 High Similarity NPC32407
0.9775 High Similarity NPC299996
0.9674 High Similarity NPC35239
0.956 High Similarity NPC25848
0.956 High Similarity NPC73004
0.956 High Similarity NPC305464
0.956 High Similarity NPC173744
0.956 High Similarity NPC307282
0.956 High Similarity NPC204961
0.956 High Similarity NPC19376
0.9551 High Similarity NPC228784
0.9551 High Similarity NPC288833
0.9551 High Similarity NPC71074
0.9551 High Similarity NPC84319
0.9551 High Similarity NPC282616
0.9551 High Similarity NPC52021
0.9551 High Similarity NPC235884
0.9551 High Similarity NPC300351
0.9551 High Similarity NPC25299
0.9551 High Similarity NPC155120
0.9551 High Similarity NPC472149
0.9551 High Similarity NPC324341
0.9551 High Similarity NPC306541
0.9551 High Similarity NPC966
0.9457 High Similarity NPC247139
0.9457 High Similarity NPC9613
0.9451 High Similarity NPC96916
0.9451 High Similarity NPC32118
0.9444 High Similarity NPC307335
0.9444 High Similarity NPC136313
0.9444 High Similarity NPC275809
0.9444 High Similarity NPC74855
0.9438 High Similarity NPC49320
0.9438 High Similarity NPC130278
0.9438 High Similarity NPC86372
0.9438 High Similarity NPC172361
0.9355 High Similarity NPC188833
0.9348 High Similarity NPC132824
0.9348 High Similarity NPC207922
0.9348 High Similarity NPC259733
0.9348 High Similarity NPC158371
0.9341 High Similarity NPC222047
0.9333 High Similarity NPC6255
0.9333 High Similarity NPC471588
0.9326 High Similarity NPC127689
0.9326 High Similarity NPC25906
0.9326 High Similarity NPC234346
0.9326 High Similarity NPC64872
0.9326 High Similarity NPC290972
0.9326 High Similarity NPC121798
0.9326 High Similarity NPC263393
0.9326 High Similarity NPC130520
0.9326 High Similarity NPC59263
0.9326 High Similarity NPC61543
0.9326 High Similarity NPC225585
0.9326 High Similarity NPC293048
0.9326 High Similarity NPC270768
0.9247 High Similarity NPC43686
0.9247 High Similarity NPC255589
0.9247 High Similarity NPC259788
0.9239 High Similarity NPC148523
0.9239 High Similarity NPC198245
0.9231 High Similarity NPC133579
0.9231 High Similarity NPC229281
0.9231 High Similarity NPC298554
0.9231 High Similarity NPC474806
0.9222 High Similarity NPC120968
0.9222 High Similarity NPC126369
0.9222 High Similarity NPC477872
0.9222 High Similarity NPC7260
0.9222 High Similarity NPC18872
0.9222 High Similarity NPC227467
0.9222 High Similarity NPC273621
0.9222 High Similarity NPC470589
0.9222 High Similarity NPC290614
0.9222 High Similarity NPC111110
0.9222 High Similarity NPC210037
0.9213 High Similarity NPC182797
0.9213 High Similarity NPC52169
0.9158 High Similarity NPC256247
0.9149 High Similarity NPC164349
0.9149 High Similarity NPC174663
0.914 High Similarity NPC230151
0.914 High Similarity NPC98874
0.914 High Similarity NPC88847
0.913 High Similarity NPC188102
0.913 High Similarity NPC191412
0.913 High Similarity NPC474529
0.913 High Similarity NPC78580
0.913 High Similarity NPC114159
0.913 High Similarity NPC23621
0.913 High Similarity NPC87095
0.913 High Similarity NPC209868
0.913 High Similarity NPC184006
0.913 High Similarity NPC6818
0.9121 High Similarity NPC187722
0.9121 High Similarity NPC105189
0.9111 High Similarity NPC274330
0.9111 High Similarity NPC143232
0.9111 High Similarity NPC198664
0.9101 High Similarity NPC102683
0.9101 High Similarity NPC88716
0.9101 High Similarity NPC51700
0.9101 High Similarity NPC142415
0.9101 High Similarity NPC130577
0.9101 High Similarity NPC242468
0.9101 High Similarity NPC18064
0.9101 High Similarity NPC171203
0.9101 High Similarity NPC98442
0.9101 High Similarity NPC68160
0.9101 High Similarity NPC293564
0.9101 High Similarity NPC307426
0.9072 High Similarity NPC284865
0.9043 High Similarity NPC203343
0.9043 High Similarity NPC187933
0.9043 High Similarity NPC312075
0.9032 High Similarity NPC195715
0.9032 High Similarity NPC23241
0.9022 High Similarity NPC158059
0.9022 High Similarity NPC118490
0.9022 High Similarity NPC86368
0.9022 High Similarity NPC118519
0.9022 High Similarity NPC202728
0.9011 High Similarity NPC193750
0.9011 High Similarity NPC291028
0.9 High Similarity NPC473242
0.9 High Similarity NPC290690
0.9 High Similarity NPC246708
0.9 High Similarity NPC470629
0.9 High Similarity NPC40552
0.9 High Similarity NPC474512
0.9 High Similarity NPC181225
0.9 High Similarity NPC17733
0.8989 High Similarity NPC72638
0.8958 High Similarity NPC54909
0.8958 High Similarity NPC233012
0.8936 High Similarity NPC476327
0.8936 High Similarity NPC116457
0.8936 High Similarity NPC476318
0.8925 High Similarity NPC296164
0.8925 High Similarity NPC148964
0.8925 High Similarity NPC159365
0.8913 High Similarity NPC158030
0.8913 High Similarity NPC38754
0.8913 High Similarity NPC233455
0.8913 High Similarity NPC475708
0.8913 High Similarity NPC65120
0.8913 High Similarity NPC4036
0.8913 High Similarity NPC474525
0.8913 High Similarity NPC145067
0.8901 High Similarity NPC470588
0.8901 High Similarity NPC95246
0.8901 High Similarity NPC474972
0.8901 High Similarity NPC161751
0.8889 High Similarity NPC158141
0.8889 High Similarity NPC173089
0.8878 High Similarity NPC475036
0.8842 High Similarity NPC26413
0.883 High Similarity NPC139570
0.883 High Similarity NPC473240
0.883 High Similarity NPC83693
0.8817 High Similarity NPC214756
0.8817 High Similarity NPC295643
0.8817 High Similarity NPC272075
0.8804 High Similarity NPC46441
0.8804 High Similarity NPC474728
0.8804 High Similarity NPC120840
0.8804 High Similarity NPC113989
0.8791 High Similarity NPC474511
0.8791 High Similarity NPC1753
0.8788 High Similarity NPC477877
0.8788 High Similarity NPC80566
0.8778 High Similarity NPC213412
0.8737 High Similarity NPC473158
0.8737 High Similarity NPC472806
0.8737 High Similarity NPC167193
0.8737 High Similarity NPC327179
0.8737 High Similarity NPC157113
0.8737 High Similarity NPC62516
0.8723 High Similarity NPC91010
0.8723 High Similarity NPC80365
0.8723 High Similarity NPC60692
0.871 High Similarity NPC285184
0.871 High Similarity NPC189520
0.871 High Similarity NPC470590
0.871 High Similarity NPC60755
0.871 High Similarity NPC77099
0.8696 High Similarity NPC30522
0.8696 High Similarity NPC474686

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC201657 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8913 High Similarity NPD7515 Phase 2
0.8526 High Similarity NPD7748 Approved
0.8454 Intermediate Similarity NPD7902 Approved
0.8144 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8144 Intermediate Similarity NPD7900 Approved
0.8065 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD7645 Phase 2
0.7755 Intermediate Similarity NPD8035 Phase 2
0.7755 Intermediate Similarity NPD8034 Phase 2
0.7719 Intermediate Similarity NPD8328 Phase 3
0.7677 Intermediate Similarity NPD6399 Phase 3
0.7664 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7658 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7604 Intermediate Similarity NPD3618 Phase 1
0.7579 Intermediate Similarity NPD4786 Approved
0.7576 Intermediate Similarity NPD6411 Approved
0.7553 Intermediate Similarity NPD3667 Approved
0.7551 Intermediate Similarity NPD5328 Approved
0.7547 Intermediate Similarity NPD5739 Approved
0.7547 Intermediate Similarity NPD6675 Approved
0.7547 Intermediate Similarity NPD6402 Approved
0.7547 Intermediate Similarity NPD7128 Approved
0.75 Intermediate Similarity NPD7115 Discovery
0.7407 Intermediate Similarity NPD6899 Approved
0.7407 Intermediate Similarity NPD7320 Approved
0.7407 Intermediate Similarity NPD6881 Approved
0.74 Intermediate Similarity NPD6079 Approved
0.7379 Intermediate Similarity NPD4755 Approved
0.7374 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD6101 Approved
0.7374 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD7525 Registered
0.7339 Intermediate Similarity NPD6373 Approved
0.7339 Intermediate Similarity NPD6372 Approved
0.7327 Intermediate Similarity NPD4202 Approved
0.7315 Intermediate Similarity NPD5697 Approved
0.7315 Intermediate Similarity NPD5701 Approved
0.7308 Intermediate Similarity NPD4225 Approved
0.7308 Intermediate Similarity NPD7638 Approved
0.7297 Intermediate Similarity NPD8297 Approved
0.7273 Intermediate Similarity NPD6883 Approved
0.7273 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD4634 Approved
0.7273 Intermediate Similarity NPD7290 Approved
0.7273 Intermediate Similarity NPD7102 Approved
0.7248 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD4696 Approved
0.7238 Intermediate Similarity NPD7640 Approved
0.7238 Intermediate Similarity NPD7639 Approved
0.7238 Intermediate Similarity NPD5285 Approved
0.7238 Intermediate Similarity NPD5286 Approved
0.7238 Intermediate Similarity NPD4700 Approved
0.7216 Intermediate Similarity NPD3665 Phase 1
0.7216 Intermediate Similarity NPD3666 Approved
0.7216 Intermediate Similarity NPD3133 Approved
0.7212 Intermediate Similarity NPD6084 Phase 2
0.7212 Intermediate Similarity NPD6083 Phase 2
0.7207 Intermediate Similarity NPD8130 Phase 1
0.7207 Intermediate Similarity NPD6649 Approved
0.7207 Intermediate Similarity NPD6847 Approved
0.7207 Intermediate Similarity NPD6617 Approved
0.7207 Intermediate Similarity NPD6869 Approved
0.7207 Intermediate Similarity NPD6650 Approved
0.7204 Intermediate Similarity NPD6116 Phase 1
0.7182 Intermediate Similarity NPD6013 Approved
0.7182 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD6014 Approved
0.7182 Intermediate Similarity NPD6012 Approved
0.7156 Intermediate Similarity NPD6412 Phase 2
0.7155 Intermediate Similarity NPD6319 Approved
0.7143 Intermediate Similarity NPD6882 Approved
0.7115 Intermediate Similarity NPD5222 Approved
0.7115 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD5221 Approved
0.7115 Intermediate Similarity NPD4697 Phase 3
0.7103 Intermediate Similarity NPD5226 Approved
0.7103 Intermediate Similarity NPD5211 Phase 2
0.7103 Intermediate Similarity NPD5225 Approved
0.7103 Intermediate Similarity NPD5224 Approved
0.7103 Intermediate Similarity NPD4633 Approved
0.7097 Intermediate Similarity NPD6117 Approved
0.7091 Intermediate Similarity NPD6011 Approved
0.708 Intermediate Similarity NPD4632 Approved
0.7071 Intermediate Similarity NPD7146 Approved
0.7071 Intermediate Similarity NPD6409 Approved
0.7071 Intermediate Similarity NPD6684 Approved
0.7071 Intermediate Similarity NPD5330 Approved
0.7071 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD7521 Approved
0.7071 Intermediate Similarity NPD7334 Approved
0.7054 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD5173 Approved
0.7041 Intermediate Similarity NPD3668 Phase 3
0.7037 Intermediate Similarity NPD5175 Approved
0.7037 Intermediate Similarity NPD5174 Approved
0.703 Intermediate Similarity NPD4753 Phase 2
0.7025 Intermediate Similarity NPD7736 Approved
0.7009 Intermediate Similarity NPD5223 Approved
0.7 Intermediate Similarity NPD3573 Approved
0.699 Remote Similarity NPD5779 Approved
0.699 Remote Similarity NPD5778 Approved
0.6972 Remote Similarity NPD5141 Approved
0.6967 Remote Similarity NPD7319 Approved
0.6952 Remote Similarity NPD7614 Phase 1
0.6947 Remote Similarity NPD6115 Approved
0.6947 Remote Similarity NPD6114 Approved
0.6947 Remote Similarity NPD6697 Approved
0.6947 Remote Similarity NPD6118 Approved
0.6937 Remote Similarity NPD6686 Approved
0.6931 Remote Similarity NPD6672 Approved
0.6931 Remote Similarity NPD6903 Approved
0.6931 Remote Similarity NPD5737 Approved
0.693 Remote Similarity NPD8133 Approved
0.6917 Remote Similarity NPD7492 Approved
0.6909 Remote Similarity NPD4767 Approved
0.6909 Remote Similarity NPD4768 Approved
0.6882 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6881 Remote Similarity NPD4754 Approved
0.6864 Remote Similarity NPD6054 Approved
0.6864 Remote Similarity NPD6059 Approved
0.686 Remote Similarity NPD7507 Approved
0.686 Remote Similarity NPD6616 Approved
0.6857 Remote Similarity NPD5695 Phase 3
0.6822 Remote Similarity NPD5696 Approved
0.6814 Remote Similarity NPD5955 Clinical (unspecified phase)
0.681 Remote Similarity NPD6274 Approved
0.6809 Remote Similarity NPD7339 Approved
0.6809 Remote Similarity NPD6942 Approved
0.6804 Remote Similarity NPD4695 Discontinued
0.6803 Remote Similarity NPD8293 Discontinued
0.6803 Remote Similarity NPD7078 Approved
0.6786 Remote Similarity NPD4730 Approved
0.6786 Remote Similarity NPD4729 Approved
0.6786 Remote Similarity NPD5128 Approved
0.678 Remote Similarity NPD7101 Approved
0.678 Remote Similarity NPD7100 Approved
0.6752 Remote Similarity NPD6009 Approved
0.675 Remote Similarity NPD6370 Approved
0.6737 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6733 Remote Similarity NPD5279 Phase 3
0.6731 Remote Similarity NPD5281 Approved
0.6731 Remote Similarity NPD5284 Approved
0.6698 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6698 Remote Similarity NPD5210 Approved
0.6698 Remote Similarity NPD4629 Approved
0.6695 Remote Similarity NPD6335 Approved
0.6667 Remote Similarity NPD5248 Approved
0.6667 Remote Similarity NPD6016 Approved
0.6667 Remote Similarity NPD5247 Approved
0.6667 Remote Similarity NPD6868 Approved
0.6667 Remote Similarity NPD4223 Phase 3
0.6667 Remote Similarity NPD4221 Approved
0.6667 Remote Similarity NPD6908 Approved
0.6667 Remote Similarity NPD5251 Approved
0.6667 Remote Similarity NPD5250 Approved
0.6667 Remote Similarity NPD5249 Phase 3
0.6667 Remote Similarity NPD6015 Approved
0.6667 Remote Similarity NPD6909 Approved
0.6639 Remote Similarity NPD7516 Approved
0.6636 Remote Similarity NPD7632 Discontinued
0.6636 Remote Similarity NPD7732 Phase 3
0.6634 Remote Similarity NPD5329 Approved
0.6612 Remote Similarity NPD5988 Approved
0.661 Remote Similarity NPD6317 Approved
0.6609 Remote Similarity NPD5217 Approved
0.6609 Remote Similarity NPD5215 Approved
0.6609 Remote Similarity NPD5216 Approved
0.6607 Remote Similarity NPD6008 Approved
0.66 Remote Similarity NPD4788 Approved
0.6583 Remote Similarity NPD8294 Approved
0.6583 Remote Similarity NPD8377 Approved
0.6571 Remote Similarity NPD7637 Suspended
0.6569 Remote Similarity NPD6098 Approved
0.6557 Remote Similarity NPD7604 Phase 2
0.6555 Remote Similarity NPD7328 Approved
0.6555 Remote Similarity NPD6313 Approved
0.6555 Remote Similarity NPD7327 Approved
0.6555 Remote Similarity NPD6314 Approved
0.6549 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6538 Remote Similarity NPD6904 Approved
0.6538 Remote Similarity NPD6673 Approved
0.6538 Remote Similarity NPD6080 Approved
0.6535 Remote Similarity NPD4197 Approved
0.6529 Remote Similarity NPD8378 Approved
0.6529 Remote Similarity NPD5983 Phase 2
0.6529 Remote Similarity NPD8380 Approved
0.6529 Remote Similarity NPD8335 Approved
0.6529 Remote Similarity NPD8379 Approved
0.6529 Remote Similarity NPD8513 Phase 3
0.6529 Remote Similarity NPD6921 Approved
0.6529 Remote Similarity NPD8517 Approved
0.6529 Remote Similarity NPD8515 Approved
0.6529 Remote Similarity NPD8296 Approved
0.6529 Remote Similarity NPD8516 Approved
0.6529 Remote Similarity NPD8033 Approved
0.6522 Remote Similarity NPD5135 Approved
0.6522 Remote Similarity NPD5169 Approved
0.6522 Remote Similarity NPD5134 Clinical (unspecified phase)
0.65 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6491 Remote Similarity NPD5168 Approved

Structure

External Identifiers

PubChem CID   24982182
ChEMBL   CHEMBL1722733
ZINC  

Physicochemical Properties

Molecular Weight:  504.35
ALogP:  0.2433
MLogP:  4.1
XLogP:  6.514
# Rotatable Bonds:  13
Polar Surface Area:  118.22
# H-Bond Aceptor:  6
# H-Bond Donor:  5
# Rings:  5
# Heavy Atoms:  36

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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