ITCMDBv1
IngredientID 29936

Podophyllotoxin

C22H22O8

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29936
Core Entity Id
36458
Source Entity Count
1
Preferred Name
Podophyllotoxin
Name En
Pubchem Id
10607
Smiles Canonical
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Molecular Formula
C22H22O8
Molecular Weight
414.4100
Inchikey
YJGVMLPVUAXIQN-XVVDYKMHSA-N
Inchi
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
Cas Id
477-47-4
Ob Score
51.7700
Mol Logp
2.4092
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.7630
Polar Surface Area
92.6800
Molecular Volume
327.2200
Alogp
2.1110

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Picropodophyllin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Picropodophyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picropodophyllin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picropodophyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Picropodophyllin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picropodophyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Podophyllotoxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Podophyllotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Podophyllotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Podophyllotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Podophyllotoxin,ban
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Podophyllotoxin,ban
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
podophyllotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
podophyllotoxin,ban
Role
preferred
Source
TCMBank
Preferred
Yes
Name
窝儿七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WO ER QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Umbrellaleaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Podophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Podophyllotoxin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Podophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0
Role
alias
Source
TCMBank
Preferred
No
Name
(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0;{3,7}.0;{11,15}]hexadeca-1,3(7),8-trien-12-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,3,3a,4,9,9a-Hexahydro-9-hydroxy-6,7-(methylenedioxy)-4-(3',4',5'-trimethoxyphenyl)benz(f)isobenzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
17434-18-3
Role
alias
Source
TCMBank
Preferred
No
Name
477-47-4
Role
alias
Source
HERB_v2
Preferred
No
Name
477-47-4
Role
alias
Source
TCMBank
Preferred
No
Name
477-47-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(.alpha.-5a.alpha.,8a.alpha.,9.alpha.)]
Role
alias
Source
TCMBank
Preferred
No
Name
5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]
Role
alias
Source
TCMBank
Preferred
No
Name
518-28-5
Role
alias
Source
TCMBank
Preferred
No
Name
518-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
518-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
81125_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
858447_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DV2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DV2
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-50456
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002471
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS006792
Role
alias
Source
TCMBank
Preferred
No
Name
AXL-1717
Role
alias
Source
itcmdb_public
Preferred
No
Name
AXL1717
Role
alias
Source
HERB_v2
Preferred
No
Name
B18-5C
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000165
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000974
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0099161
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000884
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002352
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003481
Role
alias
Source
TCMBank
Preferred
No
Name
C10871
Role
alias
Source
SymMap_v2
Preferred
No
Name
C10871
Role
alias
Source
TCMBank
Preferred
No
Name
C10874
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-203057
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-203057
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 565
Role
alias
Source
TCMBank
Preferred
No
Name
Condyline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Condyline
Role
alias
Source
TCMBank
Preferred
No
Name
Condyline
Role
alias
Source
HERB_v2
Preferred
No
Name
Condylox
Role
alias
Source
HERB_v2
Preferred
No
Name
Condylox
Role
alias
Source
itcmdb_public
Preferred
No
Name
Condylox
Role
alias
Source
TCMBank
Preferred
No
Name
Condylox (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
D05529
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000292
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-250-4
Role
alias
Source
TCMBank
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5-alpha,5a-alpha,8a-alpha,9-alpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 7238
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000292
Role
alias
Source
TCMBank
Preferred
No
Name
IGF-1R Inhibitor, PPP
Role
alias
Source
TCMBank
Preferred
No
Name
IGF-1R Inhibitor, PPP
Role
alias
Source
itcmdb_public
Preferred
No
Name
IGF-1R Inhibitor, PPP
Role
alias
Source
HERB_v2
Preferred
No
Name
Insulin-like Growth Factor-1 Receptor Inhibitor
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000292
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000679
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002116
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003247
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004684
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005815
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007252
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002701
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001084
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002538
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000679
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002116
Role
alias
Source
TCMBank
Preferred
No
Name
Lignans
Role
alias
Source
SymMap_v2
Preferred
No
Name
Lignans
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069495
Role
alias
Source
TCMBank
Preferred
No
Name
Mayapple isolate
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022001-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022001-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022001-09
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00161923-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001981
Role
alias
Source
TCMBank
Preferred
No
Name
ND-1185
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000292
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 24818
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 36407
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 36407
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 36407
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl-, .gamma.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
P4405_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Picropodophyllin
Role
alias
Source
TCMBank
Preferred
No
Name
Picropodophyllin (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Picropodophyllin (PPP)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picropodophyllin (PPP)
Role
alias
Source
HERB_v2
Preferred
No
Name
Picropodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Picropodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picropodophyllotoxin
Role
alias
Source
TCMBank
Preferred
No
Name
Podofilox
Role
alias
Source
HERB_v2
Preferred
No
Name
Podofilox
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podofilox
Role
alias
Source
TCMBank
Preferred
No
Name
Podofilox (USAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Podophyllinic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Podophyllinic acid lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Podophyllinic acid lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podophyllotoxin (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Podophyllotoxin (BAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Podophyllotoxin 7
Role
alias
Source
TCMBank
Preferred
No
Name
Podophyllotoxin 7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podophyllotoxin 7
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick0_000782
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000782
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000782
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000782
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_1018
Role
alias
Source
TCMBank
Preferred
No
Name
RD4-6269
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13661743
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL13661743
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066757.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066888.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000243
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059121
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000479
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000955
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002823
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504410
Role
alias
Source
TCMBank
Preferred
No
Name
ST066914
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000520
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000878
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001671
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000592
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001836
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000631
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001368
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000199
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001636
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP035:001
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP035:002
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T E5 C665 FVO NO PO OHTT&&J DR CO1 DO1 EO1& JQ
Role
alias
Source
TCMBank
Preferred
No
Name
Wartec
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wartec
Role
alias
Source
TCMBank
Preferred
No
Name
Wartec
Role
alias
Source
HERB_v2
Preferred
No
Name
Warticon
Role
alias
Source
HERB_v2
Preferred
No
Name
Warticon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Warticon
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03861806
Role
alias
Source
TCMBank
Preferred
No
Name
cyclolignan PPP
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclolignan PPP
Role
alias
Source
HERB_v2
Preferred
No
Name
picro-podophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
picro-podophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
{11,15}]hexadeca-1,3(7),8-trien-12-one
Role
alias
Source
TCMBank
Preferred
No
Name
{3,7}.0
Role
alias
Source
TCMBank
Preferred
No
Name
lignans
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Picropodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neolignans
Role
alias
Source
itcmdb_public
Preferred
No
Name
epipodophyllotoxins
Role
alias
Source
HERB_v2
Preferred
No
Name
北美圆柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI YUAN BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

PicropodophyllinPodophyllotoxin,ban窝儿七WO ER QIChinese Umbrellaleaf(-)-Podophyllotoxin(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0;{3,7}.0;{11,15}]hexadeca-1,3(7),8-trien-12-one(5R,5aR,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one(5R,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one1,3,3a,4,9,9a-Hexahydro-9-hydroxy-6,7-(methylenedioxy)-4-(3',4',5'-trimethoxyphenyl)benz(f)isobenzofuran-3-one17434-18-3477-47-45,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(.alpha.-5a.alpha.,8a.alpha.,9.alpha.)]5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]518-28-581125_FLUKA858447_ALDRICHAC1L9DV2AI3-50456AIDS002471AIDS006792AXL-1717AXL1717B18-5CBCBcMAP01_000165BPBio1_000974BRN 0099161BSPBio_000884BSPBio_002352BSPBio_003481C10871C10874CCG-203057CCRIS 565CondylineCondyloxCondylox (TN)D05529DivK1c_000292EINECS 208-250-4Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5-alpha,5a-alpha,8a-alpha,9-alpha))-Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-HSDB 7238IDI1_000292IGF-1R Inhibitor, PPPInsulin-like Growth Factor-1 Receptor InhibitorKBio1_000292KBio2_000679KBio2_002116KBio2_003247KBio2_004684KBio2_005815KBio2_007252KBio3_002701KBioGR_001084KBioGR_002538KBioSS_000679KBioSS_002116LignansMLS000069495Mayapple isolateNCGC00022001-05NCGC00022001-08NCGC00022001-09NCGC00161923-01NCI60_001981ND-1185NINDS_000292NSC 24818NSC 36407Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl-, .gamma.-lactoneP4405_SIGMAPicropodophyllin (8CI)Picropodophyllin (PPP)PicropodophyllotoxinPodofiloxPodofilox (USAN)Podophyllinic acid lactonePodophyllotoxin (8CI)Podophyllotoxin (BAN)Podophyllotoxin 7Prestwick0_000782Prestwick1_000782Prestwick2_000782Prestwick3_000782Prestwick_1018RD4-6269SCHEMBL13661743SDCCGMLS-0066757.P001SDCCGMLS-0066888.P001SMP1_000243SMR000059121SPBio_000479SPBio_000955SPBio_002823SPECTRUM1504410ST066914Spectrum2_000520Spectrum2_000878Spectrum3_001671Spectrum4_000592Spectrum4_001836Spectrum5_000631Spectrum5_001368Spectrum_000199Spectrum_001636UPCMLD-DP035:001UPCMLD-DP035:002WLN: T E5 C665 FVO NO PO OHTT&&J DR CO1 DO1 EO1& JQWartecWarticonZINC03861806cyclolignan PPPpicro-podophyllin{11,15}]hexadeca-1,3(7),8-trien-12-one{3,7}.0(+)-Picropodophyllotoxin(10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-oneNeolignansepipodophyllotoxins北美圆柏BEI MEI YUAN BAIRed Cedar

Cross References

Trusted external identifiers retained for this final record.

Cas
477-47-4518-28-5
Hit
C0310
Herb
HBIN039888HBIN040358HBIN040362HBIN033168
Npass
NPC237946NPC32373NPC226168
Tcmid
173231757832628
Tcmsp
MOL001710MOL001714
Sym Map
SMIT00382SMIT00475SMIT25059
Tcm Id
1535170111706175318700
Pub Chem
1060772435443013
Tcmbank
TCMBANKIN022057TCMBANKIN035094TCMBANKIN037830TCMBANKIN009033TCMBANKIN053317
Etcm Ingredient
PicropodophyllinPodophyllotoxin
Itcmdb Generated
ITX-INGREDIENT-12AFD0ECC84AITX-INGREDIENT-A047FB2BAE62ITX-INGREDIENT-A32956C80FE7ITX-INGREDIENT-EECDBF053DE7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.8314
Jx
1.6682
Jy
1.76541
Bic
0.71514
Cic
1.07548
Phi
4.9483
Sic
0.78082
Log D
2.111
Sc 0
30
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
2.111
Chi 0
20.9908
Chi 1
14.5664
Chi 2
13.1227
In Ch I
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
Mol Wt
414.4100000000002
Pmi X
417.993
Cas Id
477-47-4
Energy
127.35
Sc 3 C
13
Sc 3 P
77
Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Zagreb
170
Chi 3 C
2.02803
Chi 3 P
12.3991
Chi V 0
16.838
Chi V 1
9.65018
Chi V 2
7.53524
Kappa 1
21.8253
Kappa 2
8.74125
Kappa 3
3.57024
Mol Log P
2.409200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
103.905
Chi 3 Ch
0
Dipole X
-1.5949
Dipole Y
-0.72278
Dipole Z
2.36799
Iac Mean
1.46553
In Ch Ikey
YJGVMLPVUAXIQN-HAEOHBJNSA-NYJGVMLPVUAXIQN-XVVDYKMHSA-N
Is Chiral
0
Ob Score
51.7751.7702187451.77021959.9376898359.9376959.938
Suppress
0
Tcm Name
窝儿七
Admet Bbb
-0.952
Chi V 3 C
0.98791
Chi V 3 P
6.19425
Es Sum D O
12.736
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
7
Hbd Count
1
Iac Total
76.2079
Jurs Rasa
0.67298
Jurs Rncg
0.13787
Jurs Rncs
5.43638
Jurs Rpcg
0.19237
Jurs Rpcs
1.20804
Jurs Rpsa
0.32701
Jurs Sasa
567.039
Jurs Tasa
381.611
Jurs Tpsa
185.428
Num Atoms
30
Num Bonds
34
Num Rings
5
Shadow Xy
107.228
Shadow Xz
56.9757
Shadow Yz
46.6184
Shadow Nu
2.50556
Tcm Name2
WO ER QI
V Adj Equ
347.69
V Adj Mag
413.947
Mol2 Path
/TCM_database/2007_3d_all/17337.mol2
Reference
658,1521, 2719, 2729, 3115, 3218, 3220, 3221, 3222, 3223, 3224, 3543, 5508
Chi V 3 Ch
0
Dipole Mag
2.94507
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.03
Es Sum Ss O
32.893
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.7734
Kappa 2 Am
7.50751
Kappa 3 Am
2.95851
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.309
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.912
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.333
Es Sum S Ch3
4.63
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
81.2169
Jurs Dpsa 3
84.9577
Jurs Fnsa 1
0.42838
Jurs Fnsa 2
-1.20547
Jurs Fnsa 3
-0.10701
Jurs Fpsa 1
0.57161
Jurs Fpsa 2
0.78856
Jurs Fpsa 3
0.04281
Jurs Pnsa 1
242.911
Jurs Pnsa 2
-683.547
Jurs Pnsa 3
-60.6785
Jurs Ppsa 1
324.128
Jurs Ppsa 3
24.2792
Jurs Wnsa 1
137.74
Jurs Wnsa 2
-387.598
Jurs Wnsa 3
-34.4071
Jurs Wpsa 1
183.793
Jurs Wpsa 3
13.7673
Num Pi Bonds
0
Tcm Name En
Chinese Umbrellaleaf
Admet Psa 2 D
91.696
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.289
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.139
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
1
Admet Alog P98
2.111
Admet Ext Ppb
18.1629
Drug Likeness
0.763
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
8
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
25
Organic Count
30
Rad Of Gyration
3.84622
Shadow Xyfrac
0.62827
Shadow Xzfrac
0.67642
Shadow Yzfrac
0.68439
Strain Energy
70.64
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
414.131
Molecular Sasa
596.925
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5274
Shadow Ylength
11.7482
Shadow Zlength
5.79803
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)OCOC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
Molecular Savol
524.613
Molecule Weight
414.44
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.89975
Admet Solubility
-4.003
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Herb Alias Names
Picropodophyllotoxin477-47-4AXL1717Picropodophyllin (PPP)cyclolignan PPPpicro-podophyllinAXL-1717IGF-1R Inhibitor, PPPNSC 36407
Minimized Energy
56.71
Molecular Weight
414.130
Molecular Volume
327.22
Molecular Weight
414.41
Molecule Formula
C22H22O8
Num Macro Chains
0
Molecular Formula
C22H22O8
Molecular Formula
C22H22O8
Molecular Formula
C22H22O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
115.176
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.515
Admet Ext Hepatotoxic
9.75146
Admet Unknown Alog P98
0
Molecular Surface Area
390.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
92.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
10.6242
Fda Maximum Daily Dose (Fdamdd)
0.7710.938
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5601
Admet Ext Ppb Applicability#Mdpvalue
0.678411
Molecular Fractional Polar Surface Area
0.237
Admet Ext Hepatotoxic Applicability#Md
9.31014
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.30905
Quantitative Estimate Of Drug Likeness（Qed）
0.763