Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10196
- Core Entity Id
- 14496
- Source Entity Count
- 1
- Preferred Name
- Aloin
- Name En
- Pubchem Id
- 12305761
- Smiles Canonical
- C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
- Molecular Formula
- C21H22O9
- Molecular Weight
- 418.3980
- Inchikey
- AFHJQYHRLPMKHU-OSYMLPPYSA-N
- Inchi
- InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
- Cas Id
- 1415-73-2
- Ob Score
- 11.8040
- Mol Logp
- -0.8912
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3340
- Polar Surface Area
- 167.9100
- Molecular Volume
- 313.8400
- Alogp
- -0.4040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aloinum
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Curacao Aloe
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
10-.BETA.-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone-, 10(S)-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-.Beta.-D-Glucopyranosyl-1,8-Dihydroxy-3-(Hydroxymethyl)-9(10H)-Anthracenone-, 10(S)-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
10-beta-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone-,10(s)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-beta-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone-,10(s)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aloin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aloin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aloin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aloin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aloin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aloinum
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aloinum
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aloinum
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aloinum
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curacao Aloe
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
佩里芦荟;好望角芦荟;蜈蚣掌;芦荟(库拉索芦荟);斑纹芦荟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PEI LI LU HUI;HAO WANG JIAO LU HUI;WU GONG ZHANG;LU HUI;BAN WEN LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Perry Aloe* ;Cape of Good Hope AIoe Dried juice;Arborescent Aloe*;Kulaso Aloe Dried Juice ;Chinese Aloe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10R)-1,8-dihydroxy-3-methylol-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10S)-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-10-(beta-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone
Role
alias
Source
TCMBank
Preferred
No
Name
10-.BETA.-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone-, 10(S)-
Role
alias
Source
TCMBank
Preferred
No
Name
10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone
Role
alias
Source
TCMBank
Preferred
No
Name
10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone
Role
alias
Source
TCMBank
Preferred
No
Name
10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone
Role
alias
Source
TCMBank
Preferred
No
Name
10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone,(R)-
Role
alias
Source
TCMBank
Preferred
No
Name
10361-17-8
Role
alias
Source
TCMBank
Preferred
No
Name
11019-96-8
Role
alias
Source
TCMBank
Preferred
No
Name
1415-73-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1415-73-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1415-73-2
Role
alias
Source
TCMBank
Preferred
No
Name
20226-90-8
Role
alias
Source
HERB_v2
Preferred
No
Name
20226-90-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
25429-08-7
Role
alias
Source
TCMBank
Preferred
No
Name
31017-11-5
Role
alias
Source
TCMBank
Preferred
No
Name
31048-97-2
Role
alias
Source
TCMBank
Preferred
No
Name
415B732
Role
alias
Source
TCMBank
Preferred
No
Name
5133-19-7
Role
alias
Source
TCMBank
Preferred
No
Name
648RW354S9
Role
alias
Source
TCMBank
Preferred
No
Name
648RW354S9
Role
alias
Source
HERB_v2
Preferred
No
Name
648RW354S9
Role
alias
Source
itcmdb_public
Preferred
No
Name
73649-93-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
73649-93-1
Role
alias
Source
HERB_v2
Preferred
No
Name
8015-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8015-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-
Role
alias
Source
TCMBank
Preferred
No
Name
A807778
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS012598
Role
alias
Source
TCMBank
Preferred
No
Name
AK481311
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022168218
Role
alias
Source
TCMBank
Preferred
No
Name
Aloin (Barbaloin)
Role
alias
Source
TCMBank
Preferred
No
Name
Aloin A
Role
alias
Source
TCMBank
Preferred
No
Name
Aloin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Aloin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloin [BAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Aloin, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Aloin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Aloin, from Aloe barbadensis Miller leaves, >=97%
Role
alias
Source
TCMBank
Preferred
No
Name
Aloin, from Curacao aloe, ~50%
Role
alias
Source
TCMBank
Preferred
No
Name
Aloinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloinum
Role
alias
Source
TCMBank
Preferred
No
Name
Aloinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Barbaloin
Role
alias
Source
HERB_v2
Preferred
No
Name
Barbaloin
Role
alias
Source
TCMBank
Preferred
No
Name
Barbaloin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barbaloin A
Role
alias
Source
TCMBank
Preferred
No
Name
Barbaloin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Barbaloin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bio-0895
Role
alias
Source
TCMBank
Preferred
No
Name
C10305
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-1415-73-2
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-8015-61-0
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2991
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2991
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2991
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2103763
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2103763
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2103763
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-3707
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_25967
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_45967
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_48755
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_81262
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_82951
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0045967
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0045967
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0045967
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 215-808-0
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0772660
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0123
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000GKB
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00151160
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-991-813
Role
alias
Source
TCMBank
Preferred
No
Name
N2491
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00183867-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 227189
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 631263
Role
alias
Source
TCMBank
Preferred
No
Name
NSC407305
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC407305
Role
alias
Source
itcmdb_public
Preferred
No
Name
SC-47235
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14837254
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111495
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_113216
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-648RW354S9
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-W41H6S09F4 component AFHJQYHRLPMKHU-OSYMLPPYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Ugandaloin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ugandaloin
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC100018557
Role
alias
Source
TCMBank
Preferred
No
Name
aloin
Role
alias
Source
TCMBank
Preferred
No
Name
aloin
Role
alias
Source
HERB_v2
Preferred
No
Name
aloin
Role
alias
Source
itcmdb_public
Preferred
No
Name
s2375
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AloinumCuracao Aloe10-.BETA.-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone-, 10(S)-10-beta-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone-,10(s)-佩里芦荟;好望角芦荟;蜈蚣掌;芦荟(库拉索芦荟);斑纹芦荟PEI LI LU HUI;HAO WANG JIAO LU HUI;WU GONG ZHANG;LU HUI;BAN WEN LU HUIPerry Aloe* ;Cape of Good Hope AIoe Dried juice;Arborescent Aloe*;Kulaso Aloe Dried Juice ;Chinese Aloe Dried Juice(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-10H-anthracen-9-one(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one(10R)-1,8-dihydroxy-3-methylol-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-10H-anthracen-9-one(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-10H-anthracen-9-one(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one(10S)-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one(1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol(R)-10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one1,8-Dihydroxy-10-(beta-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenone1,8-Dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone,(R)-10361-17-811019-96-81415-73-220226-90-825429-08-731017-11-531048-97-2415B7325133-19-7648RW354S973649-93-18015-61-09(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-A807778AIDS012598AK481311AKOS022168218Aloin (Barbaloin)Aloin AAloin [BAN]Aloin, United States Pharmacopeia (USP) Reference StandardAloin, analytical standardAloin, from Aloe barbadensis Miller leaves, >=97%Aloin, from Curacao aloe, ~50%BarbaloinBarbaloin ABio-0895C10305CAS-1415-73-2CAS-8015-61-0CHEBI:2991CHEMBL2103763CS-3707DSSTox_CID_25967DSSTox_GSID_45967DSSTox_GSID_48755DSSTox_RID_81262DSSTox_RID_82951DTXSID0045967EINECS 215-808-0FT-0772660HY-N0123KS-00000GKBMFCD00151160MolPort-019-991-813N2491NCGC00183867-01NSC 227189NSC 631263NSC407305SC-47235SCHEMBL14837254Tox21_111495Tox21_113216UNII-648RW354S9UNII-W41H6S09F4 component AFHJQYHRLPMKHU-OSYMLPPYSA-NUgandaloinZINC100018557s2375
Cross References
Trusted external identifiers retained for this final record.
Cas
1415-73-2
Herb
HBIN000069HBIN015313HBIN015317HBIN017587
Npass
NPC224765NPC300684
Tcmid
23476981
Tcmsp
MOL005046MOL005060
Sym Map
SMIT01266SMIT01763SMIT06864SMIT06877SMIT23192
Tcm Id
10172122341223512236122371237213778148161639317465174661775864286988
Pub Chem
123057611230576312442784212962881414989242121353133259866696
Tcmbank
TCMBANKIN032421TCMBANKIN033590TCMBANKIN051144TCMBANKIN058417
Drug Bank
DB15477
Etcm Ingredient
Aloin
Itcmdb Generated
ITX-INGREDIENT-430979428507ITX-INGREDIENT-C1BC8D7C1480ITX-INGREDIENT-C6D32162A84B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.12323
Jx
1.89612
Jy
1.98068
Bic
0.77476
Cic
0.78365
Phi
5.47135
Sic
0.84029
Log D
-1.623
Sc 0
30
Sc 1
33
Sc 2
50
Type
Other ingredientsQC ingredients
Alog P
-0.404
Chi 0
21.7398
Chi 1
14.2941
Chi 2
13.1953
In Ch I
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
Mol Wt
418.3980000000001
Pmi X
421.115
Cas Id
1415-73-2
Energy
47.32
Sc 3 C
14
Sc 3 P
74
Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)COc1([H])c(O[H])c(C(=O)c(c(O[H])c([H])c(C([H])([H])O[H])c2[H])c2[C@]3([H])[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)c3c([H])c1[H]
Zagreb
166
Chi 3 C
2.35357
Chi 3 P
12.2621
Chi V 0
15.7121
Chi V 1
9.43432
Chi V 2
7.57894
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
3.86559
Mol Log P
-0.8912000000000009
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
103.219
Chi 3 Ch
0
Dipole X
2.11887
Dipole Y
-0.75086
Dipole Z
0.34074
Iac Mean
1.49129
In Ch Ikey
AFHJQYHRLPMKHU-OSYMLPPYSA-NAFHJQYHRLPMKHU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
11.80411.8040217211.80402222.17922.1794105522.179411
Suppress
0
Tcm Name
佩里芦荟;好望角芦荟;蜈蚣掌;芦荟(库拉索芦荟);斑纹芦荟
Chi V 3 C
1.10597
Chi V 3 P
5.84708
Es Sum D O
13.08
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
2
Hbd Count
7
Iac Total
77.5474
Jurs Rasa
0.49652
Jurs Rncg
0.10886
Jurs Rncs
2.91602
Jurs Rpcg
0.16591
Jurs Rpcs
1.08195
Jurs Rpsa
0.50347
Jurs Sasa
534.588
Jurs Tasa
265.437
Jurs Tpsa
269.151
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
106.882
Shadow Xz
50.1118
Shadow Yz
46.322
Shadow Nu
2.24451
Tcm Name2
PEI LI LU HUI;HAO WANG JIAO LU HUI;WU GONG ZHANG;LU HUI;BAN WEN LU HUI
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/336.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
2.27365
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
70.971
Es Sum Ss O
5.725
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.0385
Kappa 2 Am
7.80191
Kappa 3 Am
3.19927
Num Hdonors
7
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.062
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.134
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.638
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
-257.316
Jurs Dpsa 3
117.146
Jurs Fnsa 1
0.74066
Jurs Fnsa 2
-2.67762
Jurs Fnsa 3
-0.19732
Jurs Fpsa 1
0.25933
Jurs Fpsa 2
0.31008
Jurs Fpsa 3
0.02181
Jurs Pnsa 1
395.952
Jurs Pnsa 2
-1431.42
Jurs Pnsa 3
-105.483
Jurs Ppsa 1
138.636
Jurs Ppsa 3
11.6634
Jurs Wnsa 1
211.672
Jurs Wnsa 2
-765.223
Jurs Wnsa 3
-56.3899
Jurs Wpsa 1
74.1132
Jurs Wpsa 3
6.2351
Num Pi Bonds
0
Tcm Name En
Perry Aloe* ;Cape of Good Hope AIoe Dried juice;Arborescent Aloe*;Kulaso Aloe Dried Juice ;Chinese Aloe Dried Juice
Admet Psa 2 D
171.939
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
7
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.058
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.179
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
7
Admet Alog P98
-0.404
Admet Ext Ppb
-8.32182
Drug Likeness
0.334
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.3424
Shadow Xyfrac
0.67671
Shadow Xzfrac
0.61574
Shadow Yzfrac
0.65828
Strain Energy
45.19
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
418.126
Molecular Sasa
578.219
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5154
Shadow Ylength
11.6861
Shadow Zlength
6.02152
Admet Bbb Level
4
Isomeric Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)COC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO
Molecular Savol
510.392
Molecule Weight
418.396418.43
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.96228
Admet Solubility
-1.856
Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
Herb Alias Names
aloin1415-73-2Aloin ABarbaloinBarbaloin ACHEBI:2991AloinumDTXSID0045967648RW354S9CHEMBL2103763
Minimized Energy
2.13
Molecular Weight
418.130
Molecular Volume
313.84
Molecular Weight
418.394418.4 g/mol
Molecule Formula
C21H22O9
Num Macro Chains
0
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
298.032
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-1.756
Admet Ext Hepatotoxic
-3.3465
Admet Unknown Alog P98
0
Molecular Surface Area
382.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
167.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.515
Admet Ext Ppb Applicability#Md
12.4044
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9676
Admet Ext Ppb Applicability#Mdpvalue
0.034872
Molecular Fractional Polar Surface Area
0.438
Admet Ext Hepatotoxic Applicability#Md
10.587
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02119
Quantitative Estimate Of Drug Likeness（Qed）
0.275