Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10171
- Core Entity Id
- 14468
- Source Entity Count
- 1
- Preferred Name
- Aloeemodin
- Name En
- Pubchem Id
- 10207
- Smiles Canonical
- O=C1c2c(O)cccc2C(=O)[C@H]2C=C(CO)C=C(O)[C@@H]12
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- YDQWDHRMZQUTBA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
- Cas Id
- 481-72-1
- Ob Score
- 20.6470
- Mol Logp
- 1.3655
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6200
- Polar Surface Area
- 94.8300
- Molecular Volume
- 201.3400
- Alogp
- 0.5120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aloe emodin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aloe-Emodin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aloeemodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aloeemodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aloe-emodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Radix et Rhizoma Rhei
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxymethylchrysazin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxymethylchrysazin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxymethylchrysazine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxymethylchrysazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-72-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-72-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Aloe-emodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Aloe-emodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloe-emodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloe-emodine
Role
alias
Source
HERB_v2
Preferred
No
Name
EMODINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
EMODINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhabarberone
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhabarberone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.攻下药(4-4)
Role
level2_name
Source
TCMBank
Preferred
No
Name
offensive purgative medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
望江南子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG JIANG NAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coffee Senna Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1, 8-dihydroxy-3-hydroxymethylanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3-(hydroxymethyl)-anthracene-9,10-dione (Aloe-Emodin)
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3-hydroxymethyl-9,10-anthracenedione, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-dihydroxy-3-(hydroxymethyl)-9,10-anthrachinon
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-dihydroxy-3-methylol-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(Hydroxymethyl)chrysazin
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-03578 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
481A721
Role
alias
Source
TCMBank
Preferred
No
Name
9, 1,8-dihydroxy-3-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-hydroxymethyl-anthracene
Role
alias
Source
TCMBank
Preferred
No
Name
A7687_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
AB0010470
Role
alias
Source
TCMBank
Preferred
No
Name
AC-020
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1UPK
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6JR7
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-048396
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-48016
Role
alias
Source
TCMBank
Preferred
No
Name
AK160272
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005720864
Role
alias
Source
TCMBank
Preferred
No
Name
AN-16215
Role
alias
Source
TCMBank
Preferred
No
Name
ANTHRAQUINONE, 1,8-DIHYDROXY-3-HYDROXYMETHYL-
Role
alias
Source
TCMBank
Preferred
No
Name
API0001418
Role
alias
Source
TCMBank
Preferred
No
Name
AS-11638
Role
alias
Source
TCMBank
Preferred
No
Name
AX8006287
Role
alias
Source
TCMBank
Preferred
No
Name
Aloe-emodin, >=95% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Aloe-emodin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Aloe-emodol
Role
alias
Source
TCMBank
Preferred
No
Name
Aloeemodin:9,10-Anthracenedione,1,8-dihydroxy-3-(hydroxymethyl)-,
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone,8-dihydroxy-3-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027838
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2562
Role
alias
Source
TCMBank
Preferred
No
Name
BC216172
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50085551
Role
alias
Source
TCMBank
Preferred
No
Name
BG00617009
Role
alias
Source
TCMBank
Preferred
No
Name
BG01563188
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2059062
Role
alias
Source
TCMBank
Preferred
No
Name
C10294
Role
alias
Source
TCMBank
Preferred
No
Name
C8IYT9CR7C
Role
alias
Source
TCMBank
Preferred
No
Name
CA-417
Role
alias
Source
TCMBank
Preferred
No
Name
CA0128
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-481-72-1
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208456
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3526
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2607
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL40275
Role
alias
Source
TCMBank
Preferred
No
Name
CS-3709
Role
alias
Source
TCMBank
Preferred
No
Name
D09BUG
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_10695
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_30695
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78855
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2030695
Role
alias
Source
TCMBank
Preferred
No
Name
Diacerein impurity B, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-571-7
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622062
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3655N16
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0189
Role
alias
Source
TCMBank
Preferred
No
Name
I14-1413
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK02000031
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK13040002
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2202
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6965338444
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017373
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697563
Role
alias
Source
TCMBank
Preferred
No
Name
MLS006011799
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-931-716
Role
alias
Source
TCMBank
Preferred
No
Name
N1851
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163510-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163510-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163510-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00255349-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003685
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-38628
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100526
Role
alias
Source
TCMBank
Preferred
No
Name
RP29614
Role
alias
Source
TCMBank
Preferred
No
Name
Rottlerin?
Role
alias
Source
TCMBank
Preferred
No
Name
SC-46578
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL309756
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000291
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470920
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000765772
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000765772-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST24045939
Role
alias
Source
TCMBank
Preferred
No
Name
STL146380
Role
alias
Source
TCMBank
Preferred
No
Name
TL8003252
Role
alias
Source
TCMBank
Preferred
No
Name
TR-031339
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_302400
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-C8IYT9CR7C
Role
alias
Source
TCMBank
Preferred
No
Name
YDQWDHRMZQUTBA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4098644
Role
alias
Source
TCMBank
Preferred
No
Name
aloe emodine
Role
alias
Source
TCMBank
Preferred
No
Name
cid_10207
Role
alias
Source
TCMBank
Preferred
No
Name
s2259
Role
alias
Source
TCMBank
Preferred
No
Name
Aloe-Emodim
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
aloe-emodim
Role
preferred
Source
TCMBank
Preferred
Yes
Name
决明子;鼠李;尖叶番泻叶;大黄;牛西西;望江南子;掌叶大黄;牛舌草;芦荟(库拉索芦荟);望江南;唐古特大黄;木蝴蝶;虎扙;柚木;斑纹芦荟;好望角芦荟;羊蹄;虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE MING ZI;SHU LI;Aloe sp.;JIAN YE FAN XIE YE;SHAN SIAN DOU ZI;DA HUANG;NIU XI XI;WANG JIANG NAN ZI;ZHANG YE DA HUANG;NIU SHE CAO;LU HUI;WANG JIANG NAN;TANG GU TE DA HUANG;MU HU DIE;YOU MU;BAN WEN LU HUI;HAO WANG JIAO LU HUI;Rumex nepalensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle Senna Seed;Davurian Buckthorn;Sharpleaf Senna Leaf;Medicinal Rhubarb;Patience Dock;Coffee Senna;Sorrel Rhubarb;Toothedfruit Dock;Kulaso Aloe Dried Juice;Tangut Rhubarb;Indian Trumpetflower;Polygonum cuspidatum;Isatis indigotica;Common Teak;Chinese AIoe Dried juice;Cape of Good Hope AIoe Dried juice;YANG TI;Polygonum cuspidatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);2.清热药(64-64);7.止血药(25-26);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;heat-clearing medicinal;hemostatic medicinal;heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5);3.清热解毒药(30-30);1.凉血止血药(8-9);2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal;heat-clearing and detoxicating medicinal;blood-cooling hemostatic medicinal;heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Aloe emodinAloe-Emodin大黄Radix et Rhizoma Rhei1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione3-Hydroxymethylchrysazin3-Hydroxymethylchrysazine481-72-1Aloe-emodineEMODINERhabarberone3.泻下药(13-13)purgative medicinal1.攻下药(4-4)offensive purgative medicinal望江南子WANG JIANG NAN ZICoffee Senna Seed1, 8-dihydroxy-3-hydroxymethylanthraquinone1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione1,8-Dihydroxy-3-(hydroxymethyl)-anthracene-9,10-dione (Aloe-Emodin)1,8-Dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone1,8-Dihydroxy-3-hydroxymethyl-9,10-anthracenedione, 9CI1,8-dihydroxy-3-(hydroxymethyl)-9,10-anthrachinon1,8-dihydroxy-3-methylol-9,10-anthraquinone3-(Hydroxymethyl)chrysazin4-08-00-03578 (Beilstein Handbook Reference)481A7219, 1,8-dihydroxy-3-(hydroxymethyl)-9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)- (9CI)9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-hydroxymethyl-anthraceneA7687_SIGMAAB0010470AC-020AC1L1UPKAC1Q6JR7AIDS-048396AJ-48016AK160272AKOS005720864AN-16215ANTHRAQUINONE, 1,8-DIHYDROXY-3-HYDROXYMETHYL-API0001418AS-11638AX8006287Aloe-emodin, >=95% (HPLC)Aloe-emodin, analytical standardAloe-emodolAloeemodin:9,10-Anthracenedione,1,8-dihydroxy-3-(hydroxymethyl)-,Anthraquinone,8-dihydroxy-3-(hydroxymethyl)-BBL027838BB_NC-2562BC216172BDBM50085551BG00617009BG01563188BRN 2059062C10294C8IYT9CR7CCA-417CA0128CAS-481-72-1CCG-208456CCRIS 3526CHEBI:2607CHEMBL40275CS-3709D09BUGDSSTox_CID_10695DSSTox_GSID_30695DSSTox_RID_78855DTXSID2030695Diacerein impurity B, European Pharmacopoeia (EP) Reference StandardEINECS 207-571-7FT-0622062HMS3655N16HY-N0189I14-1413InChI=1/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6HLMPK02000031LMPK13040002LS-2202MCULE-6965338444MFCD00017373MLS000697563MLS006011799MolPort-003-931-716N1851NCGC00163510-01NCGC00163510-02NCGC00163510-03NCGC00255349-01NCI60_003685NSC-38628Q-100526RP29614Rottlerin?SC-46578SCHEMBL309756SMP2_000291SMR000470920SR-01000765772SR-01000765772-3ST24045939STL146380TL8003252TR-031339Tox21_302400UNII-C8IYT9CR7CYDQWDHRMZQUTBA-UHFFFAOYSA-NZINC4098644aloe emodinecid_10207s2259Aloe-Emodim决明子;鼠李;尖叶番泻叶;大黄;牛西西;望江南子;掌叶大黄;牛舌草;芦荟(库拉索芦荟);望江南;唐古特大黄;木蝴蝶;虎扙;柚木;斑纹芦荟;好望角芦荟;羊蹄;虎杖JUE MING ZI;SHU LI;Aloe sp.;JIAN YE FAN XIE YE;SHAN SIAN DOU ZI;DA HUANG;NIU XI XI;WANG JIANG NAN ZI;ZHANG YE DA HUANG;NIU SHE CAO;LU HUI;WANG JIANG NAN;TANG GU TE DA HUANG;MU HU DIE;YOU MU;BAN WEN LU HUI;HAO WANG JIAO LU HUI;Rumex nepalensisSickle Senna Seed;Davurian Buckthorn;Sharpleaf Senna Leaf;Medicinal Rhubarb;Patience Dock;Coffee Senna;Sorrel Rhubarb;Toothedfruit Dock;Kulaso Aloe Dried Juice;Tangut Rhubarb;Indian Trumpetflower;Polygonum cuspidatum;Isatis indigotica;Common Teak;Chinese AIoe Dried juice;Cape of Good Hope AIoe Dried juice;YANG TI;Polygonum cuspidatum4.利水渗湿药(27-27);2.清热药(64-64);7.止血药(25-26);2.清热药(64-64)dampness-resolving medicinal;heat-clearing medicinal;hemostatic medicinal;heat-clearing medicinal3.利水退黄药(5-5);3.清热解毒药(30-30);1.凉血止血药(8-9);2.清热燥湿药(10-10)water-draining and anti-icteric medicinal;heat-clearing and detoxicating medicinal;blood-cooling hemostatic medicinal;heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
481-72-1
Hit
C0881
Herb
HBIN015286HBIN015285
Npass
NPC70622
Tcmid
23304248933240635638967
Tcmsp
MOL000471MOL002298
Sym Map
SMIT00048SMIT00148SMIT18722
Tcm Id
162851222912230122311746117462174631947319474
Pub Chem
10207
Tcmbank
TCMBANKIN004044TCMBANKIN037382TCMBANKIN014768TCMBANKIN055041
Etcm Ingredient
Aloe emodin
Itcmdb Generated
ITX-INGREDIENT-CDB530D541CAITX-INGREDIENT-D607B2E37676ITX-INGREDIENT-C420C0DCEF4A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92192
Jx
2.15599
Jy
2.229
Bic
0.80731
Cic
0.4
Phi
2.89959
Sic
0.90744
Log D
0.198
Sc 0
20
Sc 1
22
Sc 2
33
Type
Blood ingredients,Other ingredients
Alog P
0.512
Chi 0
14.4388
Chi 1
9.54091
Chi 2
8.83179
In Ch I
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
Mol Wt
270.24
Pmi X
141.129
Cas Id
481-72-1
Energy
29.2
Sc 3 C
9
Sc 3 P
48
Smiles
c1([H])c(O[H])c(C(=O)[C@]([H])(C(O[H])=C([H])C(C([H])([H])O[H])=C2[H])[C@@]2([H])C3=O)c3c([H])c1[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.55481
Chi 3 P
7.95273
Chi V 0
10.4067
Chi V 1
6.16797
Chi V 2
4.90055
C Count
15
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.39062
Mol Log P
1.3655
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.251
Chi 3 Ch
0
Dipole X
1.68755
Dipole Y
2.20239
Dipole Z
1.86289
Iac Mean
1.46148
In Ch Ikey
YDQWDHRMZQUTBA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.64783.37963699
Suppress
0
Tcm Name
大黄
Admet Bbb
-1.531
Chi V 3 C
0.68901
Chi V 3 P
3.72678
Es Sum D O
24.845
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
2
Hbd Count
3
Iac Total
46.7674
Jurs Rasa
0.5269
Jurs Rncg
0.19938
Jurs Rncs
9.48554
Jurs Rpcg
0.22333
Jurs Rpcs
0.75519
Jurs Rpsa
0.47309
Jurs Sasa
420.799
Jurs Tasa
221.721
Jurs Tpsa
199.078
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
68.8907
Shadow Xz
43.6387
Shadow Yz
37.3666
Shadow Nu
1.94439
Tcm Name2
WANG JIANG NAN ZI
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/3.泻下药(13-13)/1.攻下药(4-4)/大黄/structure/aloe-emodin.mol2
Reference
2, 534, 555, 658, 660, 2195, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
3.34196
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
28.885
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9289
Kappa 2 Am
4.48546
Kappa 3 Am
1.79329
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.31
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.15
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.786
Es Sum Dss C
-0.682
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-251.247
Jurs Dpsa 3
81.6843
Jurs Fnsa 1
0.79853
Jurs Fnsa 2
-1.56861
Jurs Fnsa 3
-0.17871
Jurs Fpsa 1
0.20146
Jurs Fpsa 2
0.15901
Jurs Fpsa 3
0.0154
Jurs Pnsa 1
336.023
Jurs Pnsa 2
-660.066
Jurs Pnsa 3
-75.2
Jurs Ppsa 1
84.7757
Jurs Ppsa 3
6.48428
Jurs Wnsa 1
141.398
Jurs Wnsa 2
-277.755
Jurs Wnsa 3
-31.6441
Jurs Wpsa 1
35.6735
Jurs Wpsa 3
2.72857
Num Pi Bonds
0
Tcm Name En
Radix et Rhizoma Rhei
Level1 Name
3.泻下药(13-13)
Level2 Name
1.攻下药(4-4)
Admet Psa 2 D
97.048
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.318
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.846
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
0.512
Admet Ext Ppb
-5.16563
Drug Likeness
0.62
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
0
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.83491
Shadow Xyfrac
0.68456
Shadow Xzfrac
0.64195
Shadow Yzfrac
0.72196
Strain Energy
20.36
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
272.068
Molecular Sasa
425.172
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4968
Shadow Ylength
8.75332
Shadow Zlength
5.91278
Level1 Name En
purgative medicinal
Level2 Name En
offensive purgative medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
Molecular Savol
379.401
Molecule Weight
270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.31936
Admet Solubility
-1.383
Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
Herb Alias Names
Aloe-emodinAloe emodin481-72-1Aloe-emodineRhabarberone1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione3-Hydroxymethylchrysazine3-HydroxymethylchrysazinEMODINE
Minimized Energy
8.84
Molecular Weight
270.050
Molecular Volume
201.34
Molecular Weight
272.253
Molecule Formula
C15H10O5
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H12O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.086
Admet Ext Hepatotoxic
-0.936019
Admet Unknown Alog P98
0
Molecular Surface Area
249.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.415
Admet Ext Ppb Applicability#Md
12.4496
Fda Maximum Daily Dose (Fdamdd)
0.688
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2916
Admet Ext Ppb Applicability#Mdpvalue
0.030811
Molecular Fractional Polar Surface Area
0.379
Admet Ext Hepatotoxic Applicability#Md
11.2371
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000152
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002838
Quantitative Estimate Of Drug Likeness（Qed）
0.309