Natural Product: NPC71507

Natural Product ID:  NPC71507
Common Name:   3Alpha-Hydroxyolean-5,12-Dien-27-Oic Acid
IUPAC Name:   (4aR,6aR,6aR,6bR,10R,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-6a-carboxylic acid
Synonyms:  
Molecular Formula:   C30H46O3
Standard InCHIKey:  JIPGXRGBUPVACU-IBNURMDSSA-N
Standard InCHI:  InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,10,20,22-23,31H,9,11-18H2,1-7H3,(H,32,33)/t20-,22+,23+,27+,28-,29+,30+/m0/s1
Canonical SMILES:  O[C@@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2CC=C2[C@]3(CC[C@@]3([C@H]2CC(C)(C)CC3)C)C(=O)O)C)C1(C)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
NPO6947 Astilbe chinensis Species Saxifragaceae Eukaryota Rhizomes PMID[19585998]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 > 10000 nM 11087478
NPT788 Cell Line SNU1 Homo sapiens IC50 > 10000 nM 16472241
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 9873654
NPT111 Cell Line K562 Homo sapiens IC50 > 10000 nM 9651160
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM DrugMatrix in vitro pharmacology data

  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 NPC71507 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
0.9639 High Similarity NPC17733
0.9639 High Similarity NPC470629
0.9639 High Similarity NPC290690
0.9639 High Similarity NPC474512
0.9639 High Similarity NPC181225
0.9639 High Similarity NPC473242
0.9529 High Similarity NPC301244
0.9524 High Similarity NPC143232
0.9524 High Similarity NPC470588
0.9524 High Similarity NPC198664
0.9524 High Similarity NPC274330
0.9518 High Similarity NPC51700
0.9518 High Similarity NPC130577
0.9518 High Similarity NPC98442
0.9518 High Similarity NPC293564
0.9518 High Similarity NPC88716
0.9518 High Similarity NPC18064
0.9518 High Similarity NPC142415
0.9518 High Similarity NPC242468
0.9518 High Similarity NPC68160
0.9518 High Similarity NPC307426
0.9518 High Similarity NPC102683
0.9518 High Similarity NPC171203
0.9419 High Similarity NPC133579
0.9419 High Similarity NPC474806
0.9412 High Similarity NPC126369
0.9412 High Similarity NPC470589
0.9412 High Similarity NPC111110
0.9405 High Similarity NPC40552
0.9405 High Similarity NPC52169
0.9405 High Similarity NPC246708
0.9405 High Similarity NPC182797
0.9398 High Similarity NPC72638
0.939 High Similarity NPC171789
0.931 High Similarity NPC80365
0.9302 High Similarity NPC187722
0.9294 High Similarity NPC121798
0.9294 High Similarity NPC64872
0.9294 High Similarity NPC263393
0.9294 High Similarity NPC161751
0.9294 High Similarity NPC270768
0.9294 High Similarity NPC59263
0.9294 High Similarity NPC234346
0.9294 High Similarity NPC474686
0.9294 High Similarity NPC61543
0.9294 High Similarity NPC25906
0.9294 High Similarity NPC474972
0.9294 High Similarity NPC225585
0.9294 High Similarity NPC95246
0.9294 High Similarity NPC127689
0.9294 High Similarity NPC293048
0.9294 High Similarity NPC130520
0.9294 High Similarity NPC290972
0.9205 High Similarity NPC32118
0.9195 High Similarity NPC158059
0.9195 High Similarity NPC118519
0.9195 High Similarity NPC202728
0.9195 High Similarity NPC229281
0.9186 High Similarity NPC210037
0.9186 High Similarity NPC86372
0.9186 High Similarity NPC290614
0.9186 High Similarity NPC291028
0.9186 High Similarity NPC227467
0.9186 High Similarity NPC130278
0.9186 High Similarity NPC474728
0.9186 High Similarity NPC273621
0.9186 High Similarity NPC477872
0.9186 High Similarity NPC172361
0.9186 High Similarity NPC7260
0.9186 High Similarity NPC18872
0.9186 High Similarity NPC120968
0.9167 High Similarity NPC56588
0.9157 High Similarity NPC180834
0.9091 High Similarity NPC159365
0.9091 High Similarity NPC114159
0.9091 High Similarity NPC6818
0.9091 High Similarity NPC209868
0.9091 High Similarity NPC191412
0.908 High Similarity NPC4036
0.908 High Similarity NPC966
0.908 High Similarity NPC288833
0.908 High Similarity NPC84319
0.908 High Similarity NPC470590
0.908 High Similarity NPC25299
0.908 High Similarity NPC145067
0.908 High Similarity NPC105189
0.908 High Similarity NPC228784
0.908 High Similarity NPC155120
0.908 High Similarity NPC52021
0.908 High Similarity NPC158030
0.908 High Similarity NPC285184
0.908 High Similarity NPC300351
0.908 High Similarity NPC233455
0.908 High Similarity NPC474525
0.908 High Similarity NPC306541
0.908 High Similarity NPC472149
0.908 High Similarity NPC38754
0.908 High Similarity NPC324341
0.908 High Similarity NPC235884
0.908 High Similarity NPC77099
0.908 High Similarity NPC71074
0.908 High Similarity NPC65120
0.908 High Similarity NPC282616
0.908 High Similarity NPC60755
0.9059 High Similarity NPC73064
0.9048 High Similarity NPC133954
0.9024 High Similarity NPC473420
0.9 High Similarity NPC21728
0.8989 High Similarity NPC96916
0.8989 High Similarity NPC473240
0.8977 High Similarity NPC272075
0.8977 High Similarity NPC307335
0.8977 High Similarity NPC295643
0.8977 High Similarity NPC275809
0.8977 High Similarity NPC474436
0.8977 High Similarity NPC214756
0.8977 High Similarity NPC74855
0.8977 High Similarity NPC49776
0.8977 High Similarity NPC86368
0.8977 High Similarity NPC63118
0.8977 High Similarity NPC298554
0.8977 High Similarity NPC136313
0.8966 High Similarity NPC120840
0.8966 High Similarity NPC113989
0.8966 High Similarity NPC46441
0.8966 High Similarity NPC193750
0.8966 High Similarity NPC49320
0.8953 High Similarity NPC474511
0.8953 High Similarity NPC1753
0.8941 High Similarity NPC73038
0.8941 High Similarity NPC235341
0.8941 High Similarity NPC477579
0.8941 High Similarity NPC155011
0.8941 High Similarity NPC74363
0.8941 High Similarity NPC325594
0.8941 High Similarity NPC95594
0.8941 High Similarity NPC475862
0.8941 High Similarity NPC213412
0.8916 High Similarity NPC69101
0.8916 High Similarity NPC73882
0.8916 High Similarity NPC310989
0.8916 High Similarity NPC251779
0.8889 High Similarity NPC9487
0.8889 High Similarity NPC476318
0.8889 High Similarity NPC327179
0.8889 High Similarity NPC157113
0.8889 High Similarity NPC204961
0.8889 High Similarity NPC207922
0.8889 High Similarity NPC259733
0.8889 High Similarity NPC476327
0.8889 High Similarity NPC132824
0.8889 High Similarity NPC158371
0.8889 High Similarity NPC173744
0.8889 High Similarity NPC62516
0.8889 High Similarity NPC88847
0.8889 High Similarity NPC73004
0.8889 High Similarity NPC116457
0.8876 High Similarity NPC87095
0.8876 High Similarity NPC88116
0.8876 High Similarity NPC222047
0.8876 High Similarity NPC20235
0.8876 High Similarity NPC91010
0.8876 High Similarity NPC474529
0.8876 High Similarity NPC299996
0.8876 High Similarity NPC231063
0.8876 High Similarity NPC282395
0.8876 High Similarity NPC145667
0.8876 High Similarity NPC32407
0.8876 High Similarity NPC263548
0.8864 High Similarity NPC471588
0.8864 High Similarity NPC235704
0.8864 High Similarity NPC6255
0.8864 High Similarity NPC475708
0.8851 High Similarity NPC30522
0.8851 High Similarity NPC281524
0.8837 High Similarity NPC158141
0.8837 High Similarity NPC187376
0.8837 High Similarity NPC142361
0.8837 High Similarity NPC474684
0.8837 High Similarity NPC159046
0.8837 High Similarity NPC173089
0.8837 High Similarity NPC233836
0.8795 High Similarity NPC3915
0.8795 High Similarity NPC162632
0.8795 High Similarity NPC267691
0.8795 High Similarity NPC263272
0.8795 High Similarity NPC274050
0.8791 High Similarity NPC247139
0.8791 High Similarity NPC9613
0.8791 High Similarity NPC259788
0.8791 High Similarity NPC43686
0.8791 High Similarity NPC187933
0.8791 High Similarity NPC189880
0.8791 High Similarity NPC255589
0.878 High Similarity NPC231431
0.878 High Similarity NPC199595
0.878 High Similarity NPC16394
0.8778 High Similarity NPC148523
0.8778 High Similarity NPC198245
0.8778 High Similarity NPC195715

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC71507 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
0.908 High Similarity NPD7515 Phase 2
0.8667 High Similarity NPD7748 Approved
0.8488 Intermediate Similarity NPD4786 Approved
0.8471 Intermediate Similarity NPD3667 Approved
0.8391 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8387 Intermediate Similarity NPD7902 Approved
0.8222 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.8152 Intermediate Similarity NPD6399 Phase 3
0.8118 Intermediate Similarity NPD7645 Phase 2
0.809 Intermediate Similarity NPD3618 Phase 1
0.8065 Intermediate Similarity NPD7900 Approved
0.8065 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8022 Intermediate Similarity NPD5328 Approved
0.7912 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7865 Intermediate Similarity NPD3133 Approved
0.7865 Intermediate Similarity NPD3666 Approved
0.7865 Intermediate Similarity NPD3665 Phase 1
0.7849 Intermediate Similarity NPD6079 Approved
0.7692 Intermediate Similarity NPD5330 Approved
0.7692 Intermediate Similarity NPD6684 Approved
0.7692 Intermediate Similarity NPD7146 Approved
0.7692 Intermediate Similarity NPD6409 Approved
0.7692 Intermediate Similarity NPD7521 Approved
0.7692 Intermediate Similarity NPD7334 Approved
0.7667 Intermediate Similarity NPD3668 Phase 3
0.766 Intermediate Similarity NPD6411 Approved
0.766 Intermediate Similarity NPD8034 Phase 2
0.766 Intermediate Similarity NPD8035 Phase 2
0.7647 Intermediate Similarity NPD6942 Approved
0.7647 Intermediate Similarity NPD7339 Approved
0.7579 Intermediate Similarity NPD4202 Approved
0.7558 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7551 Intermediate Similarity NPD7638 Approved
0.7527 Intermediate Similarity NPD6903 Approved
0.7526 Intermediate Similarity NPD7614 Phase 1
0.75 Intermediate Similarity NPD5279 Phase 3
0.7475 Intermediate Similarity NPD7640 Approved
0.7475 Intermediate Similarity NPD7639 Approved
0.7451 Intermediate Similarity NPD6675 Approved
0.7451 Intermediate Similarity NPD7128 Approved
0.7451 Intermediate Similarity NPD6402 Approved
0.7451 Intermediate Similarity NPD5739 Approved
0.7449 Intermediate Similarity NPD6084 Phase 2
0.7449 Intermediate Similarity NPD6083 Phase 2
0.7447 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD6101 Approved
0.7419 Intermediate Similarity NPD3573 Approved
0.7416 Intermediate Similarity NPD7525 Registered
0.7416 Intermediate Similarity NPD4695 Discontinued
0.7356 Intermediate Similarity NPD6117 Approved
0.7347 Intermediate Similarity NPD5221 Approved
0.7347 Intermediate Similarity NPD5222 Approved
0.7347 Intermediate Similarity NPD4697 Phase 3
0.7347 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD6672 Approved
0.734 Intermediate Similarity NPD5737 Approved
0.7326 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD6881 Approved
0.7308 Intermediate Similarity NPD7320 Approved
0.7308 Intermediate Similarity NPD6899 Approved
0.7273 Intermediate Similarity NPD4755 Approved
0.7273 Intermediate Similarity NPD6116 Phase 1
0.7273 Intermediate Similarity NPD5173 Approved
0.7263 Intermediate Similarity NPD4753 Phase 2
0.7253 Intermediate Similarity NPD4223 Phase 3
0.7253 Intermediate Similarity NPD4221 Approved
0.7245 Intermediate Similarity NPD5695 Phase 3
0.7238 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD6373 Approved
0.7238 Intermediate Similarity NPD6372 Approved
0.7212 Intermediate Similarity NPD5697 Approved
0.7212 Intermediate Similarity NPD5701 Approved
0.7204 Intermediate Similarity NPD5329 Approved
0.7191 Intermediate Similarity NPD6115 Approved
0.7191 Intermediate Similarity NPD6118 Approved
0.7191 Intermediate Similarity NPD6114 Approved
0.7191 Intermediate Similarity NPD6697 Approved
0.7174 Intermediate Similarity NPD4788 Approved
0.7172 Intermediate Similarity NPD7732 Phase 3
0.717 Intermediate Similarity NPD6883 Approved
0.717 Intermediate Similarity NPD7102 Approved
0.717 Intermediate Similarity NPD7290 Approved
0.7143 Intermediate Similarity NPD6011 Approved
0.7129 Intermediate Similarity NPD5286 Approved
0.7129 Intermediate Similarity NPD4700 Approved
0.7129 Intermediate Similarity NPD4696 Approved
0.7129 Intermediate Similarity NPD5285 Approved
0.7128 Intermediate Similarity NPD6098 Approved
0.7113 Intermediate Similarity NPD5284 Approved
0.7113 Intermediate Similarity NPD5281 Approved
0.7103 Intermediate Similarity NPD8130 Phase 1
0.7103 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD6869 Approved
0.7103 Intermediate Similarity NPD6617 Approved
0.7103 Intermediate Similarity NPD6649 Approved
0.7103 Intermediate Similarity NPD6847 Approved
0.7103 Intermediate Similarity NPD6650 Approved
0.7097 Intermediate Similarity NPD4197 Approved
0.7091 Intermediate Similarity NPD7115 Discovery
0.7075 Intermediate Similarity NPD6013 Approved
0.7075 Intermediate Similarity NPD6012 Approved
0.7075 Intermediate Similarity NPD6014 Approved
0.7059 Intermediate Similarity NPD5223 Approved
0.7041 Intermediate Similarity NPD5778 Approved
0.7041 Intermediate Similarity NPD5779 Approved
0.7037 Intermediate Similarity NPD6882 Approved
0.7037 Intermediate Similarity NPD8297 Approved
0.703 Intermediate Similarity NPD5696 Approved
0.7 Intermediate Similarity NPD3617 Approved
0.699 Remote Similarity NPD5226 Approved
0.699 Remote Similarity NPD5224 Approved
0.699 Remote Similarity NPD5211 Phase 2
0.699 Remote Similarity NPD5225 Approved
0.699 Remote Similarity NPD4633 Approved
0.6947 Remote Similarity NPD4623 Approved
0.6947 Remote Similarity NPD4693 Phase 3
0.6947 Remote Similarity NPD4519 Discontinued
0.6947 Remote Similarity NPD5280 Approved
0.6947 Remote Similarity NPD4694 Approved
0.6947 Remote Similarity NPD4689 Approved
0.6947 Remote Similarity NPD4690 Approved
0.6947 Remote Similarity NPD5690 Phase 2
0.6947 Remote Similarity NPD4138 Approved
0.6947 Remote Similarity NPD5205 Approved
0.6947 Remote Similarity NPD4688 Approved
0.6947 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6937 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6932 Remote Similarity NPD6926 Approved
0.6932 Remote Similarity NPD6924 Approved
0.6923 Remote Similarity NPD5175 Approved
0.6923 Remote Similarity NPD5174 Approved
0.6923 Remote Similarity NPD4754 Approved
0.6907 Remote Similarity NPD6673 Approved
0.6907 Remote Similarity NPD6080 Approved
0.6907 Remote Similarity NPD6904 Approved
0.69 Remote Similarity NPD5210 Approved
0.69 Remote Similarity NPD4629 Approved
0.69 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6897 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6897 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6887 Remote Similarity NPD6412 Phase 2
0.6882 Remote Similarity NPD4752 Clinical (unspecified phase)
0.687 Remote Similarity NPD8328 Phase 3
0.6863 Remote Similarity NPD4225 Approved
0.686 Remote Similarity NPD3699 Clinical (unspecified phase)
0.686 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6857 Remote Similarity NPD5141 Approved
0.6854 Remote Similarity NPD8264 Approved
0.6848 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6847 Remote Similarity NPD6868 Approved
0.6827 Remote Similarity NPD7632 Discontinued
0.6818 Remote Similarity NPD4632 Approved
0.6813 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6804 Remote Similarity NPD5208 Approved
0.6792 Remote Similarity NPD6008 Approved
0.6792 Remote Similarity NPD4767 Approved
0.6792 Remote Similarity NPD4768 Approved
0.6782 Remote Similarity NPD4244 Approved
0.6782 Remote Similarity NPD4245 Approved
0.6778 Remote Similarity NPD6933 Approved
0.6774 Remote Similarity NPD4139 Approved
0.6774 Remote Similarity NPD4692 Approved
0.6768 Remote Similarity NPD6050 Approved
0.6742 Remote Similarity NPD4784 Approved
0.6742 Remote Similarity NPD4785 Approved
0.6726 Remote Similarity NPD6335 Approved
0.6706 Remote Similarity NPD4224 Phase 2
0.6705 Remote Similarity NPD7150 Approved
0.6705 Remote Similarity NPD7152 Approved
0.6705 Remote Similarity NPD7151 Approved
0.6705 Remote Similarity NPD4243 Approved
0.6701 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6696 Remote Similarity NPD6274 Approved
0.6667 Remote Similarity NPD6923 Approved
0.6667 Remote Similarity NPD7100 Approved
0.6667 Remote Similarity NPD4729 Approved
0.6667 Remote Similarity NPD4730 Approved
0.6667 Remote Similarity NPD5207 Approved
0.6667 Remote Similarity NPD6686 Approved
0.6667 Remote Similarity NPD1694 Approved
0.6667 Remote Similarity NPD5128 Approved
0.6667 Remote Similarity NPD4137 Phase 3
0.6667 Remote Similarity NPD7101 Approved
0.6667 Remote Similarity NPD3703 Phase 2
0.6667 Remote Similarity NPD3698 Phase 2
0.6667 Remote Similarity NPD5168 Approved
0.6667 Remote Similarity NPD6922 Approved
0.6667 Remote Similarity NPD5692 Phase 3
0.6667 Remote Similarity NPD4748 Discontinued
0.6637 Remote Similarity NPD6317 Approved
0.6637 Remote Similarity NPD6009 Approved
0.6635 Remote Similarity NPD6404 Discontinued
0.6634 Remote Similarity NPD6001 Approved
0.6632 Remote Similarity NPD5362 Discontinued
0.6606 Remote Similarity NPD4061 Clinical (unspecified phase)
0.66 Remote Similarity NPD5694 Approved
0.66 Remote Similarity NPD5693 Phase 1
0.66 Remote Similarity NPD7637 Suspended
0.6596 Remote Similarity NPD5369 Approved
0.6596 Remote Similarity NPD8028 Phase 2

Structure

External Identifiers

PubChem CID   44236362
ChEMBL   CHEMBL557099
ZINC  

Physicochemical Properties

Molecular Weight:  454.34
ALogP:  2.5361
MLogP:  4.43
XLogP:  8.406
# Rotatable Bonds:  10
Polar Surface Area:  57.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  33

Download Data

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