Natural Product: NPC324063

Natural Product ID:  NPC324063
Common Name:   (1R,2R,4Ar,4Bs,6Ar,9R,10As,12Ar)-2-(1,2-Dihydroxypropan-2-Yl)-9-(Hydroxymethyl)-1-(3-Methoxy-3-Oxopropyl)-1,4A,4B,9-Tetramethyl-3,4,5,6,7,8,10,10A,12,12A-Decahydro-2H-Chrysene-6A-Carboxylic Acid
IUPAC Name:   (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
Synonyms:  
Molecular Formula:   C31H50O7
Standard InCHIKey:  SUUYXWGSSHWCRR-RIFYGRPCSA-N
Standard InCHI:  InChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36)/t21-,22+,23+,26+,27+,28+,29+,30?,31-/m0/s1
Canonical SMILES:  COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CO)CC2)C(=O)O)C)C(CO)(O)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
NPO30412 Kalopanax pictus Species Araliaceae Eukaryota stem bark Purchased from an herbal market at Kumsan, Chungnam, Korea 2009-AUG PMID[21870831]
NPO30412 Kalopanax pictus Species Araliaceae Eukaryota Stems PMID[21870831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 9400 nM 21870831

  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 NPC324063 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
0.925 High Similarity NPC104545
0.925 High Similarity NPC37038
0.9125 High Similarity NPC231431
0.908 High Similarity NPC275809
0.908 High Similarity NPC307335
0.908 High Similarity NPC74855
0.908 High Similarity NPC136313
0.9048 High Similarity NPC73038
0.9036 High Similarity NPC156981
0.9012 High Similarity NPC477057
0.9 High Similarity NPC260385
0.9 High Similarity NPC110094
0.9 High Similarity NPC280654
0.9 High Similarity NPC321514
0.8966 High Similarity NPC25299
0.8966 High Similarity NPC306541
0.8966 High Similarity NPC300351
0.8966 High Similarity NPC84319
0.8966 High Similarity NPC472149
0.8966 High Similarity NPC235884
0.8966 High Similarity NPC71074
0.8966 High Similarity NPC52021
0.8953 High Similarity NPC215029
0.8953 High Similarity NPC476733
0.8941 High Similarity NPC173089
0.8941 High Similarity NPC158141
0.8916 High Similarity NPC200752
0.8902 High Similarity NPC142244
0.8902 High Similarity NPC327002
0.8889 High Similarity NPC259788
0.8889 High Similarity NPC255589
0.8889 High Similarity NPC199595
0.8875 High Similarity NPC107039
0.8875 High Similarity NPC471897
0.8875 High Similarity NPC471899
0.8864 High Similarity NPC133579
0.8864 High Similarity NPC474806
0.8851 High Similarity NPC49320
0.8837 High Similarity NPC246708
0.8837 High Similarity NPC1753
0.8837 High Similarity NPC182797
0.8837 High Similarity NPC474511
0.8837 High Similarity NPC52169
0.8837 High Similarity NPC40552
0.8778 High Similarity NPC259733
0.8778 High Similarity NPC207922
0.8778 High Similarity NPC158371
0.8778 High Similarity NPC230151
0.8764 High Similarity NPC32407
0.8764 High Similarity NPC299996
0.8764 High Similarity NPC231063
0.8764 High Similarity NPC145667
0.8764 High Similarity NPC282395
0.8764 High Similarity NPC20235
0.8764 High Similarity NPC263548
0.8764 High Similarity NPC88116
0.8764 High Similarity NPC87095
0.875 High Similarity NPC89294
0.8736 High Similarity NPC234346
0.8736 High Similarity NPC293048
0.8736 High Similarity NPC225585
0.8736 High Similarity NPC270768
0.8736 High Similarity NPC127689
0.8736 High Similarity NPC25906
0.8736 High Similarity NPC198664
0.8736 High Similarity NPC474700
0.8736 High Similarity NPC130520
0.8736 High Similarity NPC274330
0.8736 High Similarity NPC59263
0.8736 High Similarity NPC281524
0.8736 High Similarity NPC143232
0.8736 High Similarity NPC121798
0.8736 High Similarity NPC263393
0.8736 High Similarity NPC64872
0.8736 High Similarity NPC477973
0.8736 High Similarity NPC61543
0.8736 High Similarity NPC470588
0.8736 High Similarity NPC290972
0.8721 High Similarity NPC71507
0.8721 High Similarity NPC242468
0.8721 High Similarity NPC307426
0.8721 High Similarity NPC102683
0.8721 High Similarity NPC477926
0.8721 High Similarity NPC293564
0.8721 High Similarity NPC88716
0.8721 High Similarity NPC68160
0.8721 High Similarity NPC142415
0.8721 High Similarity NPC171203
0.8721 High Similarity NPC18064
0.8721 High Similarity NPC51700
0.8721 High Similarity NPC130577
0.8721 High Similarity NPC98442
0.8681 High Similarity NPC9613
0.8681 High Similarity NPC247139
0.8675 High Similarity NPC221647
0.8675 High Similarity NPC274050
0.8675 High Similarity NPC263272
0.8675 High Similarity NPC267691
0.8675 High Similarity NPC3915
0.8675 High Similarity NPC471898
0.8675 High Similarity NPC162632
0.8667 High Similarity NPC32118
0.8667 High Similarity NPC198245
0.8667 High Similarity NPC96916
0.8659 High Similarity NPC16394
0.8659 High Similarity NPC327674
0.8652 High Similarity NPC295643
0.8652 High Similarity NPC118519
0.8652 High Similarity NPC158059
0.8652 High Similarity NPC202728
0.8652 High Similarity NPC118490
0.8652 High Similarity NPC214756
0.8652 High Similarity NPC272075
0.8652 High Similarity NPC86368
0.8636 High Similarity NPC120968
0.8636 High Similarity NPC474728
0.8636 High Similarity NPC477872
0.8636 High Similarity NPC470589
0.8636 High Similarity NPC7260
0.8636 High Similarity NPC113989
0.8636 High Similarity NPC290614
0.8636 High Similarity NPC18872
0.8636 High Similarity NPC227467
0.8636 High Similarity NPC46441
0.8636 High Similarity NPC126369
0.8636 High Similarity NPC193750
0.8636 High Similarity NPC130278
0.8636 High Similarity NPC111110
0.8636 High Similarity NPC198818
0.8636 High Similarity NPC210037
0.8636 High Similarity NPC291028
0.8636 High Similarity NPC273621
0.8636 High Similarity NPC120840
0.8621 High Similarity NPC474474
0.8621 High Similarity NPC470629
0.8621 High Similarity NPC290690
0.8621 High Similarity NPC17733
0.8621 High Similarity NPC474512
0.8621 High Similarity NPC181225
0.8621 High Similarity NPC473242
0.8605 High Similarity NPC325594
0.8605 High Similarity NPC72638
0.8605 High Similarity NPC322159
0.8602 High Similarity NPC233012
0.8602 High Similarity NPC54909
0.8588 High Similarity NPC96095
0.8587 High Similarity NPC188833
0.8571 High Similarity NPC69101
0.8571 High Similarity NPC19376
0.8571 High Similarity NPC201657
0.8571 High Similarity NPC73004
0.8571 High Similarity NPC251779
0.8571 High Similarity NPC173744
0.8571 High Similarity NPC310989
0.8571 High Similarity NPC327179
0.8571 High Similarity NPC204961
0.8571 High Similarity NPC25848
0.8571 High Similarity NPC307282
0.8571 High Similarity NPC305464
0.8571 High Similarity NPC212083
0.8556 High Similarity NPC91010
0.8556 High Similarity NPC296164
0.8556 High Similarity NPC114159
0.8556 High Similarity NPC191412
0.8556 High Similarity NPC188102
0.8556 High Similarity NPC6818
0.8556 High Similarity NPC148964
0.8554 High Similarity NPC267517
0.8539 High Similarity NPC145067
0.8539 High Similarity NPC60755
0.8539 High Similarity NPC285184
0.8539 High Similarity NPC4036
0.8539 High Similarity NPC38754
0.8539 High Similarity NPC77099
0.8539 High Similarity NPC233455
0.8539 High Similarity NPC228784
0.8539 High Similarity NPC105189
0.8539 High Similarity NPC189520
0.8539 High Similarity NPC470590
0.8539 High Similarity NPC474525
0.8539 High Similarity NPC471588
0.8539 High Similarity NPC155120
0.8539 High Similarity NPC288833
0.8539 High Similarity NPC187722
0.8539 High Similarity NPC324341
0.8539 High Similarity NPC158030
0.8539 High Similarity NPC282616
0.8539 High Similarity NPC966
0.8539 High Similarity NPC65120
0.8539 High Similarity NPC6255
0.8523 High Similarity NPC95246
0.8523 High Similarity NPC30522
0.8523 High Similarity NPC474972
0.8523 High Similarity NPC161751
0.8506 High Similarity NPC90652
0.8506 High Similarity NPC96496
0.8495 Intermediate Similarity NPC35239
0.8478 Intermediate Similarity NPC43686
0.8478 Intermediate Similarity NPC203343
0.8478 Intermediate Similarity NPC261935

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC324063 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
0.8539 High Similarity NPD7515 Phase 2
0.8352 Intermediate Similarity NPD7748 Approved
0.8085 Intermediate Similarity NPD6083 Phase 2
0.8085 Intermediate Similarity NPD6084 Phase 2
0.8085 Intermediate Similarity NPD7902 Approved
0.8043 Intermediate Similarity NPD6399 Phase 3
0.8 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD4786 Approved
0.7931 Intermediate Similarity NPD3667 Approved
0.7912 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7865 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7802 Intermediate Similarity NPD5737 Approved
0.7802 Intermediate Similarity NPD6672 Approved
0.7778 Intermediate Similarity NPD6409 Approved
0.7778 Intermediate Similarity NPD7521 Approved
0.7778 Intermediate Similarity NPD6684 Approved
0.7778 Intermediate Similarity NPD5330 Approved
0.7778 Intermediate Similarity NPD7146 Approved
0.7778 Intermediate Similarity NPD7334 Approved
0.7766 Intermediate Similarity NPD7900 Approved
0.7766 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7753 Intermediate Similarity NPD3666 Approved
0.7753 Intermediate Similarity NPD3133 Approved
0.7753 Intermediate Similarity NPD3665 Phase 1
0.7717 Intermediate Similarity NPD4753 Phase 2
0.7684 Intermediate Similarity NPD5695 Phase 3
0.7629 Intermediate Similarity NPD5696 Approved
0.7609 Intermediate Similarity NPD6903 Approved
0.7586 Intermediate Similarity NPD7645 Phase 2
0.7582 Intermediate Similarity NPD6098 Approved
0.7582 Intermediate Similarity NPD3618 Phase 1
0.7553 Intermediate Similarity NPD8035 Phase 2
0.7553 Intermediate Similarity NPD6411 Approved
0.7553 Intermediate Similarity NPD8034 Phase 2
0.7528 Intermediate Similarity NPD4223 Phase 3
0.7528 Intermediate Similarity NPD4221 Approved
0.7527 Intermediate Similarity NPD6673 Approved
0.7527 Intermediate Similarity NPD5328 Approved
0.7527 Intermediate Similarity NPD6904 Approved
0.7527 Intermediate Similarity NPD6080 Approved
0.7525 Intermediate Similarity NPD6402 Approved
0.7525 Intermediate Similarity NPD5739 Approved
0.7525 Intermediate Similarity NPD7128 Approved
0.7525 Intermediate Similarity NPD6675 Approved
0.75 Intermediate Similarity NPD3573 Approved
0.75 Intermediate Similarity NPD4695 Discontinued
0.7473 Intermediate Similarity NPD5329 Approved
0.7451 Intermediate Similarity NPD6412 Phase 2
0.7449 Intermediate Similarity NPD7638 Approved
0.7444 Intermediate Similarity NPD4788 Approved
0.7423 Intermediate Similarity NPD7614 Phase 1
0.7379 Intermediate Similarity NPD6881 Approved
0.7379 Intermediate Similarity NPD6899 Approved
0.7379 Intermediate Similarity NPD7320 Approved
0.7374 Intermediate Similarity NPD7639 Approved
0.7374 Intermediate Similarity NPD7640 Approved
0.7368 Intermediate Similarity NPD5284 Approved
0.7368 Intermediate Similarity NPD6079 Approved
0.7368 Intermediate Similarity NPD5281 Approved
0.7363 Intermediate Similarity NPD3668 Phase 3
0.7363 Intermediate Similarity NPD4197 Approved
0.734 Intermediate Similarity NPD6101 Approved
0.734 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD5210 Approved
0.732 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD4629 Approved
0.7315 Intermediate Similarity NPD7115 Discovery
0.7308 Intermediate Similarity NPD6373 Approved
0.7308 Intermediate Similarity NPD6372 Approved
0.7303 Intermediate Similarity NPD7525 Registered
0.7292 Intermediate Similarity NPD4202 Approved
0.7282 Intermediate Similarity NPD5701 Approved
0.7282 Intermediate Similarity NPD5697 Approved
0.7264 Intermediate Similarity NPD8297 Approved
0.7245 Intermediate Similarity NPD7732 Phase 3
0.7238 Intermediate Similarity NPD7102 Approved
0.7238 Intermediate Similarity NPD6883 Approved
0.7238 Intermediate Similarity NPD7290 Approved
0.7234 Intermediate Similarity NPD5208 Approved
0.7212 Intermediate Similarity NPD6011 Approved
0.7212 Intermediate Similarity NPD6686 Approved
0.7204 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD4138 Approved
0.7204 Intermediate Similarity NPD4690 Approved
0.7204 Intermediate Similarity NPD4693 Phase 3
0.7204 Intermediate Similarity NPD5205 Approved
0.7204 Intermediate Similarity NPD5279 Phase 3
0.7204 Intermediate Similarity NPD4689 Approved
0.7204 Intermediate Similarity NPD4623 Approved
0.7204 Intermediate Similarity NPD4688 Approved
0.7204 Intermediate Similarity NPD4519 Discontinued
0.7196 Intermediate Similarity NPD4632 Approved
0.7188 Intermediate Similarity NPD5693 Phase 1
0.7188 Intermediate Similarity NPD6050 Approved
0.7172 Intermediate Similarity NPD4755 Approved
0.717 Intermediate Similarity NPD6869 Approved
0.717 Intermediate Similarity NPD6617 Approved
0.717 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD8130 Phase 1
0.717 Intermediate Similarity NPD6650 Approved
0.717 Intermediate Similarity NPD6649 Approved
0.717 Intermediate Similarity NPD6847 Approved
0.7143 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6014 Approved
0.7143 Intermediate Similarity NPD6012 Approved
0.7143 Intermediate Similarity NPD6013 Approved
0.7126 Intermediate Similarity NPD7339 Approved
0.7126 Intermediate Similarity NPD6942 Approved
0.7103 Intermediate Similarity NPD6882 Approved
0.7083 Intermediate Similarity NPD5692 Phase 3
0.7079 Intermediate Similarity NPD3617 Approved
0.7071 Intermediate Similarity NPD4697 Phase 3
0.7071 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD5222 Approved
0.7071 Intermediate Similarity NPD5221 Approved
0.7045 Intermediate Similarity NPD6933 Approved
0.7045 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD6117 Approved
0.703 Intermediate Similarity NPD5286 Approved
0.703 Intermediate Similarity NPD4696 Approved
0.703 Intermediate Similarity NPD4700 Approved
0.703 Intermediate Similarity NPD5285 Approved
0.7021 Intermediate Similarity NPD4694 Approved
0.7021 Intermediate Similarity NPD5280 Approved
0.7021 Intermediate Similarity NPD5690 Phase 2
0.7011 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD5694 Approved
0.7 Intermediate Similarity NPD5173 Approved
0.6981 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6979 Remote Similarity NPD6051 Approved
0.6977 Remote Similarity NPD4243 Approved
0.6966 Remote Similarity NPD6116 Phase 1
0.6961 Remote Similarity NPD5223 Approved
0.6939 Remote Similarity NPD5779 Approved
0.6939 Remote Similarity NPD5778 Approved
0.6931 Remote Similarity NPD4225 Approved
0.693 Remote Similarity NPD8328 Phase 3
0.6907 Remote Similarity NPD5207 Approved
0.6893 Remote Similarity NPD4633 Approved
0.6893 Remote Similarity NPD5211 Phase 2
0.6893 Remote Similarity NPD5226 Approved
0.6893 Remote Similarity NPD5225 Approved
0.6893 Remote Similarity NPD5224 Approved
0.6889 Remote Similarity NPD6118 Approved
0.6889 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6889 Remote Similarity NPD6115 Approved
0.6889 Remote Similarity NPD6114 Approved
0.6889 Remote Similarity NPD6697 Approved
0.6881 Remote Similarity NPD8133 Approved
0.6869 Remote Similarity NPD6001 Approved
0.6848 Remote Similarity NPD5369 Approved
0.6848 Remote Similarity NPD4692 Approved
0.6848 Remote Similarity NPD4139 Approved
0.6847 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6847 Remote Similarity NPD6009 Approved
0.6827 Remote Similarity NPD4754 Approved
0.6827 Remote Similarity NPD5174 Approved
0.6827 Remote Similarity NPD5175 Approved
0.6818 Remote Similarity NPD4784 Approved
0.6818 Remote Similarity NPD6926 Approved
0.6818 Remote Similarity NPD4785 Approved
0.6818 Remote Similarity NPD6924 Approved
0.6814 Remote Similarity NPD6319 Approved
0.6813 Remote Similarity NPD4195 Approved
0.681 Remote Similarity NPD7507 Approved
0.6786 Remote Similarity NPD6335 Approved
0.6786 Remote Similarity NPD4224 Phase 2
0.6782 Remote Similarity NPD6081 Approved
0.6762 Remote Similarity NPD5141 Approved
0.6759 Remote Similarity NPD4634 Approved
0.6757 Remote Similarity NPD6274 Approved
0.6757 Remote Similarity NPD6868 Approved
0.6744 Remote Similarity NPD4137 Phase 3
0.6742 Remote Similarity NPD8039 Approved
0.6742 Remote Similarity NPD3702 Approved
0.6731 Remote Similarity NPD7632 Discontinued
0.6729 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6726 Remote Similarity NPD7100 Approved
0.6726 Remote Similarity NPD7101 Approved
0.6702 Remote Similarity NPD5362 Discontinued
0.6698 Remote Similarity NPD6008 Approved
0.6698 Remote Similarity NPD4767 Approved
0.6698 Remote Similarity NPD4768 Approved
0.6696 Remote Similarity NPD6317 Approved
0.6695 Remote Similarity NPD7736 Approved
0.6667 Remote Similarity NPD4789 Approved
0.6667 Remote Similarity NPD4244 Approved
0.6667 Remote Similarity NPD6052 Approved
0.6667 Remote Similarity NPD4747 Approved
0.6667 Remote Similarity NPD4245 Approved
0.6667 Remote Similarity NPD7637 Suspended
0.6667 Remote Similarity NPD4691 Approved
0.6639 Remote Similarity NPD7319 Approved
0.6638 Remote Similarity NPD7604 Phase 2
0.6637 Remote Similarity NPD6314 Approved
0.6637 Remote Similarity NPD6313 Approved
0.6634 Remote Similarity NPD5654 Approved
0.6628 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6609 Remote Similarity NPD6908 Approved

Structure

External Identifiers

PubChem CID   54671989
ChEMBL   CHEMBL1910834
ZINC  

Physicochemical Properties

Molecular Weight:  534.36
ALogP:  0.3118
MLogP:  4.1
XLogP:  4.814
# Rotatable Bonds:  18
Polar Surface Area:  124.29
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  38

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs