Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46263
- Core Entity Id
- 89274
- Source Entity Count
- 1
- Preferred Name
- Anthricin
- Name En
- Pubchem Id
- 2203
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
- Molecular Formula
- C22H22O7
- Molecular Weight
- 398.4110
- Inchikey
- ZGLXUQQMLLIKAN-SVIJTADQSA-N
- Inchi
- InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
- Cas Id
- Ob Score
- 37.7490
- Mol Logp
- 2.9183
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7330
- Polar Surface Area
- 72.4500
- Molecular Volume
- 313.5000
- Alogp
- 3.2080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxypodophyllotoxin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-deoxypodophyllotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anthricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anthricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anthricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anthricin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anthricin isomer
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anthricin isomer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anthricin isomer
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxypodophyllotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxypodophyllotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deoxypodophyllotoxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxypodophyllotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hernandin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hernandin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoanthricin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoanthricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北美崖柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
南美洲桧;罗汉柏;小叶裂榄;六角莲;峨参;柽柳叶圆柏;叉子圆柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小叶裂榄; 峨参; 六角莲; 桃儿七; 柏科; 罗汉柏; 南美洲桧; 叉子圆柏; 柽柳叶圆柏; 北美崖柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI YA BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NAN MEI ZHOU GUI;LUO HAN BAI;XIAO YE LIE LAN;LIU JIAO LIAN;Libocedrus sp.;E SHEN;CHENG LIU YE YUAN BAI;CHA ZI YUAN BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIAO YE LIE LAN; E SHEN; LIU JIAO LIAN; TAO ER QI; LUO HAN BAI; NAN MEI ZHOU GUI; CHA ZI YUAN BAI; CHENG LIU YE YUAN BAI; BEI MEI YA BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eastern Arborvitae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Elephant Tree; Woodland Beakchervil; Sixangular Dysosma; Common Sinopodophyllm; Broadleaf Arborvitae Hiba; Southern Red-cedar; Savin Juniper; Tamarisk-leaf Juniper*; Sixangular Dysosma; Eastern Arborvitae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Southern Red-cedar ;BroadIeaf Arborvitae Hiba;EIephant-tree;Sixangular Dysosma ;Woodland Beakchervil ;Tamarisk-leaf juniper* ;Savin juniper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Anthricin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Anthricin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Anthricin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Deoxypodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Deoxypodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Desoxypodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5aR,8aR,9R)-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
19186-35-7
Role
alias
Source
TCMBank
Preferred
No
Name
19186-35-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
19186-35-7
Role
alias
Source
HERB_v2
Preferred
No
Name
19186-35-7 (5R,5AR,8AR)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Deoxypodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Deoxypodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Deoxypodophyllotoxin
Role
alias
Source
TCMBank
Preferred
No
Name
5,8,8a,9,-Tetrahydro-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
5-(3,4,5-Trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3,4,5-Trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
69222-20-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
69222-20-4
Role
alias
Source
HERB_v2
Preferred
No
Name
69222-20-4 (UNSPECIFIED)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS006791
Role
alias
Source
TCMBank
Preferred
No
Name
Anthriscin
Role
alias
Source
TCMBank
Preferred
No
Name
C10556
Role
alias
Source
TCMBank
Preferred
No
Name
DPT
Role
alias
Source
TCMBank
Preferred
No
Name
Deoxypodophyllotoxin
Role
alias
Source
TCMBank
Preferred
No
Name
Desoxypodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desoxypodophyllotoxin
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-5-(3,4,5-trimethoxyphenyl)-,(5R,5aR,8aR)-
Role
alias
Source
TCMBank
Preferred
No
Name
Hernandin
Role
alias
Source
TCMBank
Preferred
No
Name
Hernandin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hernandin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hernandion
Role
alias
Source
HERB_v2
Preferred
No
Name
Hernandion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoanthricin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoanthricin
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_003794
Role
alias
Source
TCMBank
Preferred
No
Name
NSC403148
Role
alias
Source
TCMBank
Preferred
No
Name
Podophyllotoxin, deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Podophyllotoxin, deoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Podophyllotoxin, deoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SILICICOLIN
Role
alias
Source
TCMBank
Preferred
No
Name
Silicicolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silicicolin
Role
alias
Source
HERB_v2
Preferred
No
Name
anthricin isomer
Role
alias
Source
TCMBank
Preferred
No
Name
isoanthricin
Role
alias
Source
TCMBank
Preferred
No
Name
(5Ar,8As,9R)-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-Isobenzofurano[5,6-F][1,3]Benzodioxol-8-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5aR,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5ar,8as,9r)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-isobenzofurano[5,6-f][1,3]benzodioxol-8-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5R,5aS,8aR)-5,8,8a,9-Tetrahydro-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL519603
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxypicropodophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxypicropodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aS,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Picropodophyllin, deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
QCS5LR9WDT
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL983472
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Deoxypodophyllotoxin(-)-deoxypodophyllotoxinAnthricin isomerHernandinIsoanthricin北美崖柏南美洲桧;罗汉柏;小叶裂榄;六角莲;峨参;柽柳叶圆柏;叉子圆柏小叶裂榄; 峨参; 六角莲; 桃儿七; 柏科; 罗汉柏; 南美洲桧; 叉子圆柏; 柽柳叶圆柏; 北美崖柏BEI MEI YA BAINAN MEI ZHOU GUI;LUO HAN BAI;XIAO YE LIE LAN;LIU JIAO LIAN;Libocedrus sp.;E SHEN;CHENG LIU YE YUAN BAI;CHA ZI YUAN BAIXIAO YE LIE LAN; E SHEN; LIU JIAO LIAN; TAO ER QI; LUO HAN BAI; NAN MEI ZHOU GUI; CHA ZI YUAN BAI; CHENG LIU YE YUAN BAI; BEI MEI YA BAIEastern ArborvitaeElephant Tree; Woodland Beakchervil; Sixangular Dysosma; Common Sinopodophyllm; Broadleaf Arborvitae Hiba; Southern Red-cedar; Savin Juniper; Tamarisk-leaf Juniper*; Sixangular Dysosma; Eastern ArborvitaeSouthern Red-cedar ;BroadIeaf Arborvitae Hiba;EIephant-tree;Sixangular Dysosma ;Woodland Beakchervil ;Tamarisk-leaf juniper* ;Savin juniper(-)-Anthricin(-)-Desoxypodophyllotoxin(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one19186-35-719186-35-7 (5R,5AR,8AR)4-Deoxypodophyllotoxin5,8,8a,9,-Tetrahydro-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one5-(3,4,5-Trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one69222-20-469222-20-4 (UNSPECIFIED)AIDS006791AnthriscinC10556DPTDesoxypodophyllotoxinFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-,(5R,5aR,8aR)-HernandionNCI60_003794NSC403148Podophyllotoxin, deoxy-SILICICOLIN(5Ar,8As,9R)-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-Isobenzofurano[5,6-F][1,3]Benzodioxol-8-One(5R,5aS,8aR)-5,8,8a,9-Tetrahydro-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-oneCHEMBL519603DeoxypicropodophyllinDeoxypicropodophyllotoxinFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aS,8aR)-Picropodophyllin, deoxy-QCS5LR9WDTSCHEMBL983472
Cross References
Trusted external identifiers retained for this final record.
Cas
19186-35-7
Hit
C0505
Herb
HBIN016299HBIN016300HBIN023390HBIN023391HBIN029171HBIN030432HBIN011444
Npass
NPC103197NPC304687NPC57932NPC80230NPC101755
Tcmid
1122513721373232479442
Tcmsp
MOL001700MOL002034
Sym Map
SMIT04071SMIT04350
Tcm Id
10533105341519115192154691547015678157711806218063199271992819929199302237522376223774993
Pub Chem
22033455017104522811711021
Tcmbank
TCMBANKIN001179TCMBANKIN007921TCMBANKIN021175TCMBANKIN052204TCMBANKIN055674TCMBANKIN061781TCMBANKIN023439
Etcm Ingredient
AnthricinDeoxypodophyllotoxinHernandinIsoanthricin(5aR,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one
Itcmdb Generated
ITX-INGREDIENT-20D0BD83512AITX-INGREDIENT-23C4A2EADA25ITX-INGREDIENT-344F137134C9ITX-INGREDIENT-5F7DA97A2B11ITX-INGREDIENT-7A2F6916623CITX-INGREDIENT-89F01BAEB9F0ITX-INGREDIENT-B850D942B093ITX-INGREDIENT-E0D6C661CD58ITX-INGREDIENT-7E7720D54E0F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.6899
Jx
1.64468
Jy
1.73568
Bic
0.69333
Cic
1.16807
Phi
4.73966
Sic
0.75955
Log D
3.208
Sc 0
29
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
3.208
Chi 0
20.1206
Chi 1
14.1389
Chi 2
12.6918
In Ch I
InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
Mol Wt
398.4110000000002
Pmi X
385.676385.737
Energy
135.52137.19
Sc 3 C
12
Sc 3 P
73
Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=Oc1([H])c(C([H])([H])[C@@]([H])(C([H])([H])OC2=O)[C@@]2([H])[C@@]3(c4c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])[H])c3c([H])c(OC([H])([H])O5)c15c12c(OC([H])([H])O1)c([H])c3c(C([H])([H])[C@@]([H])(C([H])([H])OC4=O)[C@@]4([H])[C@]3([H])c5c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c5[H])c2[H]
Zagreb
164
Chi 3 C
1.89675
Chi 3 P
11.8274
Chi V 0
16.5205
Chi V 1
9.53178
Chi V 2
7.46065
Kappa 1
20.8779
Kappa 2
8.50145
Kappa 3
3.55188
Mol Log P
2.9183
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
102.488
Chi 3 Ch
0
Dipole X
-4.0928-4.0932
Dipole Y
-1.56658-1.56675
Dipole Z
0.837170.83836
Iac Mean
1.43974
In Ch Ikey
ZGLXUQQMLLIKAN-SVIJTADQSA-NZGLXUQQMLLIKAN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.74937.74939537.74939537
Suppress
0
Tcm Name
北美崖柏南美洲桧;罗汉柏;小叶裂榄;六角莲;峨参;柽柳叶圆柏;叉子圆柏小叶裂榄; 峨参; 六角莲; 桃儿七; 柏科; 罗汉柏; 南美洲桧; 叉子圆柏; 柽柳叶圆柏; 北美崖柏莲叶桐
Admet Bbb
-0.284
Chi V 3 C
0.96269
Chi V 3 P
6.07657
Es Sum D O
12.702
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
7
Hbd Count
0
Iac Total
73.4272
Jurs Rasa
0.738430.7386
Jurs Rncg
0.13963
Jurs Rncs
1.85517
Jurs Rpcg
0.21009
Jurs Rpcs
1.47154
Jurs Rpsa
0.261390.26156
Jurs Sasa
555.576556.032
Jurs Tasa
410.353410.595
Jurs Tpsa
145.223145.437
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
106.989107.168
Shadow Xz
53.951254.0151
Shadow Yz
42.736542.7776
Shadow Nu
2.980852.98431
Tcm Name2
BEI MEI YA BAILIAN YE TONGNAN MEI ZHOU GUI;LUO HAN BAI;XIAO YE LIE LAN;LIU JIAO LIAN;Libocedrus sp.;E SHEN;CHENG LIU YE YUAN BAI;CHA ZI YUAN BAIXIAO YE LIE LAN; E SHEN; LIU JIAO LIAN; TAO ER QI; LUO HAN BAI; NAN MEI ZHOU GUI; CHA ZI YUAN BAI; CHENG LIU YE YUAN BAI; BEI MEI YA BAI
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/2182.mol2/TCM_database/2003_3d_all/531.mol2/TCM_database/2007_3d_all/01373.mol2/TCM_database/2007_3d_all/09443.mol2
Reference
4, 6, 658, 661, 3543, 5038, 5499, 55085038658, 661660
Chi V 3 Ch
0
Dipole Mag
4.461674.4622
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
0
Es Sum Ss O
33.171
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8707
Kappa 2 Am
7.2838
Kappa 3 Am
2.93478
Num Hdonors
0
Num Chains
5
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
7.844
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.174
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.17
Es Sum S Ch3
4.738
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
63.697464.2077
Jurs Dpsa 3
69.489269.604
Jurs Fnsa 1
0.442260.44267
Jurs Fnsa 2
-1.09745-1.09847
Jurs Fnsa 3
-0.08281-0.08285
Jurs Fpsa 1
0.557320.55773
Jurs Fpsa 2
0.703720.70424
Jurs Fpsa 3
0.042270.04233
Jurs Pnsa 1
245.912245.939
Jurs Pnsa 2
-610.216-610.283
Jurs Pnsa 3
-46.0022-46.0639
Jurs Ppsa 1
309.637310.12
Jurs Ppsa 3
23.48723.5401
Jurs Wnsa 1
136.638136.735
Jurs Wnsa 2
-339.059-339.299
Jurs Wnsa 3
-25.5577-25.613
Jurs Wpsa 1
172.027172.436
Jurs Wpsa 3
13.048813.089
Num Pi Bonds
0
Tcm Name En
Eastern ArborvitaeElephant Tree; Woodland Beakchervil; Sixangular Dysosma; Common Sinopodophyllm; Broadleaf Arborvitae Hiba; Southern Red-cedar; Savin Juniper; Tamarisk-leaf Juniper*; Sixangular Dysosma; Eastern Arborvitae LotusleaftungSouthern Red-cedar ;BroadIeaf Arborvitae Hiba;EIephant-tree;Sixangular Dysosma ;Woodland Beakchervil ;Tamarisk-leaf juniper* ;Savin juniper
Admet Psa 2 D
70.881
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
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.406
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.369
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.208
Admet Ext Ppb
12.1059
Drug Likeness
0.733
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
3.858793.85921
Shadow Xyfrac
0.611930.61283
Shadow Xzfrac
0.74162
Shadow Yzfrac
0.72933
Strain Energy
76.6879.75
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
398.137
Molecular Sasa
591.698
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.734414.7346
Shadow Ylength
11.865711.8682
Shadow Zlength
4.937274.94305
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=OCOC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O
Molecular Savol
519.345
Molecule Weight
398.44
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.75294
Admet Solubility
-5.046
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
Herb Alias Names
Deoxypodophyllotoxin19186-35-7Silicicolin(-)-Anthricin(-)-Deoxypodophyllotoxin4-Deoxypodophyllotoxin(-)-DesoxypodophyllotoxinDesoxypodophyllotoxinHernandin
Minimized Energy
55.7760.51
Molecular Weight
398.140428.150
Molecular Volume
313.5313.84
Molecular Weight
398.4 g/mol398.406
Num Macro Chains
0
Molecular Formula
C22H22O7C23H24O8
Molecular Formula
C22H22O7
Molecular Formula
C22H22O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.186
Admet Ext Hepatotoxic
5.4205
Admet Unknown Alog P98
0
Molecular Surface Area
379.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.134
Admet Ext Ppb Applicability#Md
10.8671
Fda Maximum Daily Dose (Fdamdd)
0.9130.9280.934
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5307
Admet Ext Ppb Applicability#Mdpvalue
0.5562
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
8.90435
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000085
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.505595
Quantitative Estimate Of Drug Likeness（Qed）
0.6730.733