Natural Product: NPC212083

Natural Product ID:  NPC212083
Common Name:   (1R,4As,4Br,7S,10As)-7-(1,2-Dihydroxyethyl)-1-(Hydroxymethyl)-1,4A,7-Trimethyl-2,4,4B,5,6,9,10,10A-Octahydrophenanthren-3-One
IUPAC Name:   (1R,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
Synonyms:  
Molecular Formula:   C20H32O4
Standard InCHIKey:  DMTGVNZTCBSUQP-JZKVUKHVSA-N
Standard InCHI:  InChI=1S/C20H32O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,15-17,21-22,24H,4-7,9-12H2,1-3H3/t15-,16-,17?,18+,19+,20+/m1/s1
Canonical SMILES:  OCC([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CC(=O)C[C@@]1(C)CO)O
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
NPO30031 Siegesbeckia pubescens Species Asteraceae Eukaryota aerial part PMID[24997688]
NPO28940 Sigesbeckia glabrescens Species Asteraceae Eukaryota TM-MC*
NPO26395 Sigesbeckia pubescens Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 10.19 % 24997688
NPT2 Others Unspecified IC50 > 10 ug/ml 24997688
NPT2 Others Unspecified Inhibition = -0.75 % 24997688

  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 NPC212083 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
0.9146 High Similarity NPC477926
0.8987 High Similarity NPC2482
0.8929 High Similarity NPC32830
0.8916 High Similarity NPC90652
0.8875 High Similarity NPC14151
0.8846 High Similarity NPC325946
0.881 High Similarity NPC470417
0.8795 High Similarity NPC473168
0.878 High Similarity NPC180834
0.878 High Similarity NPC59453
0.878 High Similarity NPC221758
0.8765 High Similarity NPC151519
0.8765 High Similarity NPC310989
0.8765 High Similarity NPC48362
0.869 High Similarity NPC73064
0.8675 High Similarity NPC474218
0.8642 High Similarity NPC3915
0.8642 High Similarity NPC121984
0.8625 High Similarity NPC474113
0.859 High Similarity NPC114236
0.8571 High Similarity NPC51014
0.8571 High Similarity NPC94666
0.8571 High Similarity NPC145879
0.8571 High Similarity NPC31564
0.8571 High Similarity NPC324063
0.8571 High Similarity NPC474733
0.8571 High Similarity NPC475862
0.8571 High Similarity NPC474778
0.8571 High Similarity NPC74363
0.8571 High Similarity NPC474732
0.8571 High Similarity NPC470955
0.8554 High Similarity NPC214043
0.8554 High Similarity NPC473157
0.8554 High Similarity NPC82902
0.8554 High Similarity NPC85774
0.8523 High Similarity NPC472977
0.8523 High Similarity NPC472976
0.8506 High Similarity NPC155304
0.8506 High Similarity NPC38754
0.8488 Intermediate Similarity NPC477973
0.8488 Intermediate Similarity NPC469319
0.8488 Intermediate Similarity NPC31985
0.8488 Intermediate Similarity NPC1015
0.8488 Intermediate Similarity NPC474245
0.8488 Intermediate Similarity NPC477943
0.8488 Intermediate Similarity NPC229871
0.8481 Intermediate Similarity NPC477925
0.8481 Intermediate Similarity NPC274079
0.8471 Intermediate Similarity NPC317590
0.8471 Intermediate Similarity NPC58063
0.8471 Intermediate Similarity NPC475740
0.8452 Intermediate Similarity NPC133954
0.8452 Intermediate Similarity NPC274724
0.8452 Intermediate Similarity NPC469948
0.8452 Intermediate Similarity NPC470574
0.8452 Intermediate Similarity NPC471224
0.8434 Intermediate Similarity NPC86370
0.8427 Intermediate Similarity NPC473170
0.8427 Intermediate Similarity NPC53565
0.8427 Intermediate Similarity NPC96916
0.8409 Intermediate Similarity NPC474736
0.8409 Intermediate Similarity NPC474806
0.8409 Intermediate Similarity NPC133579
0.8395 Intermediate Similarity NPC476812
0.8391 Intermediate Similarity NPC291028
0.8391 Intermediate Similarity NPC193750
0.8375 Intermediate Similarity NPC477924
0.8375 Intermediate Similarity NPC149249
0.8375 Intermediate Similarity NPC74995
0.8372 Intermediate Similarity NPC1753
0.8372 Intermediate Similarity NPC328313
0.8372 Intermediate Similarity NPC474511
0.8372 Intermediate Similarity NPC44181
0.8372 Intermediate Similarity NPC158778
0.8372 Intermediate Similarity NPC472802
0.8354 Intermediate Similarity NPC477923
0.8354 Intermediate Similarity NPC66566
0.8353 Intermediate Similarity NPC20688
0.8353 Intermediate Similarity NPC469994
0.8353 Intermediate Similarity NPC89077
0.8353 Intermediate Similarity NPC155011
0.8353 Intermediate Similarity NPC322159
0.8353 Intermediate Similarity NPC213412
0.8353 Intermediate Similarity NPC73038
0.8333 Intermediate Similarity NPC329043
0.8333 Intermediate Similarity NPC58841
0.8333 Intermediate Similarity NPC161423
0.8333 Intermediate Similarity NPC227064
0.8333 Intermediate Similarity NPC207922
0.8333 Intermediate Similarity NPC73004
0.8333 Intermediate Similarity NPC321187
0.8333 Intermediate Similarity NPC204961
0.8333 Intermediate Similarity NPC473246
0.8333 Intermediate Similarity NPC476412
0.8333 Intermediate Similarity NPC259733
0.8333 Intermediate Similarity NPC158371
0.8333 Intermediate Similarity NPC173744
0.8315 Intermediate Similarity NPC470957
0.8315 Intermediate Similarity NPC174051
0.8315 Intermediate Similarity NPC473162
0.8315 Intermediate Similarity NPC87095
0.8315 Intermediate Similarity NPC67831
0.8315 Intermediate Similarity NPC473172
0.8315 Intermediate Similarity NPC470958
0.8313 Intermediate Similarity NPC103486
0.8295 Intermediate Similarity NPC52021
0.8295 Intermediate Similarity NPC84319
0.8295 Intermediate Similarity NPC262870
0.8295 Intermediate Similarity NPC71074
0.8295 Intermediate Similarity NPC189520
0.8295 Intermediate Similarity NPC105189
0.8295 Intermediate Similarity NPC472149
0.8295 Intermediate Similarity NPC300351
0.8295 Intermediate Similarity NPC187722
0.8295 Intermediate Similarity NPC86266
0.8295 Intermediate Similarity NPC235884
0.8295 Intermediate Similarity NPC110657
0.8295 Intermediate Similarity NPC154101
0.8295 Intermediate Similarity NPC19114
0.8295 Intermediate Similarity NPC306541
0.8295 Intermediate Similarity NPC25299
0.8295 Intermediate Similarity NPC212301
0.8295 Intermediate Similarity NPC473167
0.8293 Intermediate Similarity NPC472478
0.8276 Intermediate Similarity NPC268406
0.8276 Intermediate Similarity NPC198664
0.8276 Intermediate Similarity NPC143232
0.8276 Intermediate Similarity NPC76879
0.8276 Intermediate Similarity NPC250592
0.8276 Intermediate Similarity NPC186688
0.8276 Intermediate Similarity NPC26959
0.8276 Intermediate Similarity NPC77263
0.8276 Intermediate Similarity NPC119416
0.8276 Intermediate Similarity NPC274330
0.8276 Intermediate Similarity NPC281524
0.8256 Intermediate Similarity NPC469314
0.8256 Intermediate Similarity NPC173089
0.8256 Intermediate Similarity NPC469317
0.8256 Intermediate Similarity NPC298904
0.8256 Intermediate Similarity NPC472324
0.8256 Intermediate Similarity NPC470523
0.8256 Intermediate Similarity NPC158141
0.8256 Intermediate Similarity NPC241875
0.8256 Intermediate Similarity NPC96496
0.8256 Intermediate Similarity NPC71507
0.825 Intermediate Similarity NPC263582
0.825 Intermediate Similarity NPC470525
0.8242 Intermediate Similarity NPC255589
0.8242 Intermediate Similarity NPC43686
0.8242 Intermediate Similarity NPC259788
0.8242 Intermediate Similarity NPC9613
0.8242 Intermediate Similarity NPC247139
0.8235 Intermediate Similarity NPC79573
0.8235 Intermediate Similarity NPC474083
0.8235 Intermediate Similarity NPC197823
0.8222 Intermediate Similarity NPC32118
0.8222 Intermediate Similarity NPC469599
0.8214 Intermediate Similarity NPC105173
0.8214 Intermediate Similarity NPC476082
0.8214 Intermediate Similarity NPC278648
0.8205 Intermediate Similarity NPC242001
0.8202 Intermediate Similarity NPC118490
0.8202 Intermediate Similarity NPC74855
0.8202 Intermediate Similarity NPC202728
0.8202 Intermediate Similarity NPC158059
0.8202 Intermediate Similarity NPC107674
0.8202 Intermediate Similarity NPC118519
0.8202 Intermediate Similarity NPC141497
0.8202 Intermediate Similarity NPC275809
0.8202 Intermediate Similarity NPC307335
0.8202 Intermediate Similarity NPC229281
0.8202 Intermediate Similarity NPC136313
0.8202 Intermediate Similarity NPC170220
0.8202 Intermediate Similarity NPC109305
0.8193 Intermediate Similarity NPC278459
0.8193 Intermediate Similarity NPC116797
0.8193 Intermediate Similarity NPC473420
0.8182 Intermediate Similarity NPC472325
0.8182 Intermediate Similarity NPC171441
0.8182 Intermediate Similarity NPC210037
0.8182 Intermediate Similarity NPC227467
0.8182 Intermediate Similarity NPC48010
0.8182 Intermediate Similarity NPC273621
0.8182 Intermediate Similarity NPC477872
0.8182 Intermediate Similarity NPC470589
0.8182 Intermediate Similarity NPC7260
0.8182 Intermediate Similarity NPC111110
0.8182 Intermediate Similarity NPC46441
0.8182 Intermediate Similarity NPC49320
0.8182 Intermediate Similarity NPC126369
0.8182 Intermediate Similarity NPC18872
0.8182 Intermediate Similarity NPC120968
0.8182 Intermediate Similarity NPC290614
0.8182 Intermediate Similarity NPC320026
0.8171 Intermediate Similarity NPC152061
0.8171 Intermediate Similarity NPC308038
0.8171 Intermediate Similarity NPC476177
0.8171 Intermediate Similarity NPC199595
0.8161 Intermediate Similarity NPC474474
0.8161 Intermediate Similarity NPC206060

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC212083 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
0.878 High Similarity NPD4786 Approved
0.8765 High Similarity NPD3667 Approved
0.8353 Intermediate Similarity NPD3618 Phase 1
0.8333 Intermediate Similarity NPD3666 Approved
0.8333 Intermediate Similarity NPD3665 Phase 1
0.8333 Intermediate Similarity NPD3133 Approved
0.8293 Intermediate Similarity NPD4695 Discontinued
0.8202 Intermediate Similarity NPD6399 Phase 3
0.8118 Intermediate Similarity NPD3668 Phase 3
0.809 Intermediate Similarity NPD7515 Phase 2
0.8068 Intermediate Similarity NPD5328 Approved
0.7931 Intermediate Similarity NPD5279 Phase 3
0.7889 Intermediate Similarity NPD6079 Approved
0.7865 Intermediate Similarity NPD4753 Phase 2
0.7742 Intermediate Similarity NPD4697 Phase 3
0.7717 Intermediate Similarity NPD7748 Approved
0.7683 Intermediate Similarity NPD7339 Approved
0.7683 Intermediate Similarity NPD6942 Approved
0.7674 Intermediate Similarity NPD4223 Phase 3
0.7674 Intermediate Similarity NPD4221 Approved
0.766 Intermediate Similarity NPD7902 Approved
0.7634 Intermediate Similarity NPD5210 Approved
0.7634 Intermediate Similarity NPD4629 Approved
0.7614 Intermediate Similarity NPD5329 Approved
0.7609 Intermediate Similarity NPD4202 Approved
0.759 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.759 Intermediate Similarity NPD6933 Approved
0.7553 Intermediate Similarity NPD5222 Approved
0.7553 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7553 Intermediate Similarity NPD5221 Approved
0.7528 Intermediate Similarity NPD6684 Approved
0.7528 Intermediate Similarity NPD7334 Approved
0.7528 Intermediate Similarity NPD5330 Approved
0.7528 Intermediate Similarity NPD7521 Approved
0.7528 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7528 Intermediate Similarity NPD6409 Approved
0.7528 Intermediate Similarity NPD7146 Approved
0.75 Intermediate Similarity NPD4197 Approved
0.75 Intermediate Similarity NPD6411 Approved
0.7474 Intermediate Similarity NPD4755 Approved
0.7474 Intermediate Similarity NPD6084 Phase 2
0.7474 Intermediate Similarity NPD5173 Approved
0.7474 Intermediate Similarity NPD6083 Phase 2
0.7473 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD3617 Approved
0.74 Intermediate Similarity NPD6412 Phase 2
0.7386 Intermediate Similarity NPD4788 Approved
0.7363 Intermediate Similarity NPD6903 Approved
0.7363 Intermediate Similarity NPD6672 Approved
0.7363 Intermediate Similarity NPD5737 Approved
0.7363 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD6926 Approved
0.7349 Intermediate Similarity NPD6924 Approved
0.734 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD7900 Approved
0.7333 Intermediate Similarity NPD4519 Discontinued
0.7333 Intermediate Similarity NPD4693 Phase 3
0.7333 Intermediate Similarity NPD4138 Approved
0.7333 Intermediate Similarity NPD5205 Approved
0.7333 Intermediate Similarity NPD4690 Approved
0.7333 Intermediate Similarity NPD4688 Approved
0.7333 Intermediate Similarity NPD4689 Approved
0.7333 Intermediate Similarity NPD4623 Approved
0.7326 Intermediate Similarity NPD7645 Phase 2
0.732 Intermediate Similarity NPD4700 Approved
0.732 Intermediate Similarity NPD5285 Approved
0.732 Intermediate Similarity NPD5286 Approved
0.732 Intermediate Similarity NPD4696 Approved
0.7283 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD6101 Approved
0.7245 Intermediate Similarity NPD5223 Approved
0.7241 Intermediate Similarity NPD7525 Registered
0.7241 Intermediate Similarity NPD8259 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD5696 Approved
0.7172 Intermediate Similarity NPD5211 Phase 2
0.7172 Intermediate Similarity NPD4633 Approved
0.7172 Intermediate Similarity NPD5226 Approved
0.7172 Intermediate Similarity NPD5225 Approved
0.7172 Intermediate Similarity NPD5224 Approved
0.7143 Intermediate Similarity NPD5280 Approved
0.7143 Intermediate Similarity NPD4694 Approved
0.7143 Intermediate Similarity NPD5690 Phase 2
0.7129 Intermediate Similarity NPD5739 Approved
0.7129 Intermediate Similarity NPD6402 Approved
0.7129 Intermediate Similarity NPD6675 Approved
0.7129 Intermediate Similarity NPD7128 Approved
0.7128 Intermediate Similarity NPD5284 Approved
0.7128 Intermediate Similarity NPD5281 Approved
0.7103 Intermediate Similarity NPD7115 Discovery
0.71 Intermediate Similarity NPD5175 Approved
0.71 Intermediate Similarity NPD5174 Approved
0.71 Intermediate Similarity NPD4754 Approved
0.7087 Intermediate Similarity NPD6372 Approved
0.7087 Intermediate Similarity NPD6373 Approved
0.7083 Intermediate Similarity NPD5695 Phase 3
0.7073 Intermediate Similarity NPD6922 Approved
0.7073 Intermediate Similarity NPD6923 Approved
0.7073 Intermediate Similarity NPD4137 Phase 3
0.7041 Intermediate Similarity NPD4225 Approved
0.703 Intermediate Similarity NPD5141 Approved
0.7019 Intermediate Similarity NPD4634 Approved
0.7011 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.699 Remote Similarity NPD6686 Approved
0.699 Remote Similarity NPD6881 Approved
0.699 Remote Similarity NPD7320 Approved
0.699 Remote Similarity NPD6899 Approved
0.6988 Remote Similarity NPD7144 Approved
0.6988 Remote Similarity NPD4245 Approved
0.6988 Remote Similarity NPD4244 Approved
0.6988 Remote Similarity NPD4691 Approved
0.6988 Remote Similarity NPD4747 Approved
0.6988 Remote Similarity NPD7143 Approved
0.6966 Remote Similarity NPD5369 Approved
0.6966 Remote Similarity NPD4692 Approved
0.6966 Remote Similarity NPD4139 Approved
0.6961 Remote Similarity NPD4768 Approved
0.6961 Remote Similarity NPD4767 Approved
0.6957 Remote Similarity NPD6098 Approved
0.6952 Remote Similarity NPD6650 Approved
0.6952 Remote Similarity NPD6649 Approved
0.6951 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6947 Remote Similarity NPD8035 Phase 2
0.6947 Remote Similarity NPD8034 Phase 2
0.6941 Remote Similarity NPD4785 Approved
0.6941 Remote Similarity NPD4784 Approved
0.6932 Remote Similarity NPD6929 Approved
0.6932 Remote Similarity NPD4195 Approved
0.6923 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6915 Remote Similarity NPD6673 Approved
0.6915 Remote Similarity NPD6904 Approved
0.6915 Remote Similarity NPD6080 Approved
0.6914 Remote Similarity NPD7331 Phase 2
0.6907 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6905 Remote Similarity NPD7152 Approved
0.6905 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6905 Remote Similarity NPD7150 Approved
0.6905 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6905 Remote Similarity NPD7151 Approved
0.6905 Remote Similarity NPD4243 Approved
0.6893 Remote Similarity NPD5701 Approved
0.6893 Remote Similarity NPD5697 Approved
0.6889 Remote Similarity NPD4270 Approved
0.6889 Remote Similarity NPD4269 Approved
0.6889 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6887 Remote Similarity NPD8297 Approved
0.6882 Remote Similarity NPD7524 Approved
0.6875 Remote Similarity NPD5779 Approved
0.6875 Remote Similarity NPD5778 Approved
0.6869 Remote Similarity NPD7638 Approved
0.6867 Remote Similarity NPD3698 Phase 2
0.6867 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6867 Remote Similarity NPD3699 Clinical (unspecified phase)
0.686 Remote Similarity NPD8264 Approved
0.6857 Remote Similarity NPD6883 Approved
0.6857 Remote Similarity NPD7290 Approved
0.6857 Remote Similarity NPD7102 Approved
0.6854 Remote Similarity NPD6931 Approved
0.6854 Remote Similarity NPD7509 Discontinued
0.6854 Remote Similarity NPD6930 Phase 2
0.6842 Remote Similarity NPD4096 Approved
0.6837 Remote Similarity NPD7614 Phase 1
0.6827 Remote Similarity NPD6011 Approved
0.6827 Remote Similarity NPD5128 Approved
0.6827 Remote Similarity NPD5168 Approved
0.6827 Remote Similarity NPD4729 Approved
0.6827 Remote Similarity NPD4730 Approved
0.6822 Remote Similarity NPD4632 Approved
0.6813 Remote Similarity NPD6695 Phase 3
0.6809 Remote Similarity NPD4518 Approved
0.68 Remote Similarity NPD7640 Approved
0.68 Remote Similarity NPD7639 Approved
0.6792 Remote Similarity NPD8130 Phase 1
0.6792 Remote Similarity NPD6617 Approved
0.6792 Remote Similarity NPD6869 Approved
0.6792 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6792 Remote Similarity NPD6847 Approved
0.679 Remote Similarity NPD7341 Phase 2
0.679 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6786 Remote Similarity NPD4789 Approved
0.6762 Remote Similarity NPD6013 Approved
0.6762 Remote Similarity NPD6014 Approved
0.6762 Remote Similarity NPD6012 Approved
0.6744 Remote Similarity NPD5733 Approved
0.6744 Remote Similarity NPD4058 Approved
0.6739 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6729 Remote Similarity NPD6882 Approved
0.6706 Remote Similarity NPD5276 Approved
0.6705 Remote Similarity NPD6925 Approved
0.6705 Remote Similarity NPD6932 Approved
0.6705 Remote Similarity NPD5776 Phase 2
0.6702 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6702 Remote Similarity NPD3573 Approved
0.6698 Remote Similarity NPD5251 Approved
0.6698 Remote Similarity NPD5248 Approved
0.6698 Remote Similarity NPD5247 Approved
0.6698 Remote Similarity NPD5250 Approved
0.6698 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6698 Remote Similarity NPD5135 Approved
0.6698 Remote Similarity NPD5249 Phase 3

Structure

External Identifiers

PubChem CID   11302132
ChEMBL   CHEMBL3315233
ZINC  

Physicochemical Properties

Molecular Weight:  336.23
ALogP:  -0.1393
MLogP:  3.22
XLogP:  1.489
# Rotatable Bonds:  9
Polar Surface Area:  77.76
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  24

Download Data

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General Info & Identifiers & Properties  
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Biological Activities  
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