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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19159
- Core Entity Id
- 24475
- Source Entity Count
- 1
- Preferred Name
- Feralolide
- Name En
- Pubchem Id
- 5317333
- Smiles Canonical
- CC(=O)c1c(O)cc(O)cc1C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- YAAJRTVBAVFJQG-CYBMUJFWSA-N
- Inchi
- InChI=1S/C18H16O7/c1-8(19)16-9(2-11(20)6-14(16)22)4-13-5-10-3-12(21)7-15(23)17(10)18(24)25-13/h2-3,6-7,13,20-23H,4-5H2,1H3/t13-/m1/s1
- Isomeric Smiles
- CC(=O)C1=C(C=C(C=C1O)O)C[C@@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2
- Cas Id
- Ob Score
- 1.3727
- Mol Logp
- 2.0358
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4960
- Polar Surface Area
- 124.2900
- Molecular Volume
- 264.1000
- Alogp
- 2.4650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Feralolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Feralolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Feralolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Feralolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Feralolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
好望角芦荟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAO WANG JIAO LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape of Good Hope Aloe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R)-3-(2-acetyl-3,5-dihydroxy-benzyl)-6,8-dihydroxy-isochroman-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-1-isochromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxyisochroman-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-[(2-ethanoyl-3,5-dihydroxy-phenyl)methyl]-6,8-dihydroxy-isochroman-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
149418-38-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
149418-38-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSVFM
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4644696
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4644696
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0890422
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890422
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11997
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11997
Role
alias
Source
itcmdb_public
Preferred
No
Name
feralolide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
好望角芦荟HAO WANG JIAO LU HUICape of Good Hope Aloe Dried Juice(3R)-3-(2-acetyl-3,5-dihydroxy-benzyl)-6,8-dihydroxy-isochroman-1-one(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-1-isochromanone(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxyisochroman-1-one(3R)-3-[(2-ethanoyl-3,5-dihydroxy-phenyl)methyl]-6,8-dihydroxy-isochroman-1-one149418-38-2AC1NSVFMCHEMBL4644696CS-0890422HY-N11997
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026441
Npass
NPC103354
Tcmid
7754
Tcmsp
MOL002328
Sym Map
SMIT04590SMIT15391
Pub Chem
5317333
Tcmbank
TCMBANKIN043527
Etcm Ingredient
Feralolide
Itcmdb Generated
ITX-INGREDIENT-D6DFA5C2201C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26927
Jx
1.89076
Jy
1.97822
Bic
0.63737
Cic
1.37458
Phi
4.50558
Sic
0.704
Log D
1.804
Sc 0
25
Sc 1
27
Sc 2
40
Alog P
2.465
Chi 0
18.3006
Chi 1
11.7569
Chi 2
11.577
In Ch I
InChI=1S/C18H16O7/c1-8(19)16-9(2-11(20)6-14(16)22)4-13-5-10-3-12(21)7-15(23)17(10)18(24)25-13/h2-3,6-7,13,20-23H,4-5H2,1H3/t13-/m1/s1
Mol Wt
344.319
Pmi X
175.312
Energy
49.23
Sc 3 C
11
Sc 3 P
52
Smiles
c1(O[H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])c2c(C(C([H])([H])[H])=O)c(O[H])c([H])c(O[H])c2[H])OC3=O)c3c(O[H])c1[H]
Zagreb
134
Chi 3 C
2.37747
Chi 3 P
8.76548
Chi V 0
13.3146
Chi V 1
7.5755
Chi V 2
5.98979
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
4.29585
Mol Log P
2.035800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.111
Chi 3 Ch
0
Dipole X
0.95636
Dipole Y
-2.17439
Dipole Z
0.67548
Iac Mean
1.48657
In Ch Ikey
YAAJRTVBAVFJQG-CYBMUJFWSA-N
Is Chiral
0
Ob Score
1.3726979971.3726981.373
Suppress
1
Tcm Name
好望角芦荟
Chi V 3 C
0.86887
Chi V 3 P
4.093
Es Sum D O
23.917
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
3
Hbd Count
4
Iac Total
60.9495
Jurs Rasa
0.49083
Jurs Rncg
0.14913
Jurs Rncs
7.5424
Jurs Rpcg
0.29984
Jurs Rpcs
2.46229
Jurs Rpsa
0.50916
Jurs Sasa
521.595
Jurs Tasa
256.018
Jurs Tpsa
265.577
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
94.7539
Shadow Xz
47.1352
Shadow Yz
30.5136
Shadow Nu
3.71008
Tcm Name2
HAO WANG JIAO LU HUI
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3061.mol2
Reference
730
Chi V 3 Ch
0
Dipole Mag
2.46958
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
38.966
Es Sum Ss O
5.296
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4046
Kappa 2 Am
6.47185
Kappa 3 Am
3.3656
Num Hdonors
4
Num Chains
8
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
4.827
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.279
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.123
Es Sum S Ch3
1.285
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-308.569
Jurs Dpsa 3
95.6386
Jurs Fnsa 1
0.79579
Jurs Fnsa 2
-1.92529
Jurs Fnsa 3
-0.1687
Jurs Fpsa 1
0.2042
Jurs Fpsa 2
0.20151
Jurs Fpsa 3
0.01466
Jurs Pnsa 1
415.082
Jurs Pnsa 2
-1004.22
Jurs Pnsa 3
-87.9881
Jurs Ppsa 1
106.513
Jurs Ppsa 3
7.65045
Jurs Wnsa 1
216.504
Jurs Wnsa 2
-523.795
Jurs Wnsa 3
-45.8942
Jurs Wpsa 1
55.5566
Jurs Wpsa 3
3.99043
Num Pi Bonds
0
Tcm Name En
Cape of Good Hope Aloe Dried Juice
Admet Psa 2 D
126.793
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.286
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.681
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
2.465
Admet Ext Ppb
-4.18161
Drug Likeness
0.496
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
2
Es Count S Ch3
1
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
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.81058
Shadow Xyfrac
0.65016
Shadow Xzfrac
0.752
Shadow Yzfrac
0.77678
Strain Energy
42.26
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
344.09
Molecular Sasa
517
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2494
Shadow Ylength
9.55702
Shadow Zlength
4.11026
Admet Bbb Level
4
Isomeric Smiles
CC(=O)C1=C(C=C(C=C1O)O)C[C@@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2
Molecular Savol
459.619
Molecule Weight
344.34
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.1173
Admet Solubility
-3.388
Canonical Smiles
CC(=O)C1=C(C=C(C=C1O)O)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2
Herb Alias Names
(3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one(3R)-3-((2-acetyl-3,5-dihydroxyphenyl)methyl)-6,8-dihydroxy-3,4-dihydroisochromen-1-oneCHEMBL4644696HY-N11997CS-0890422149418-38-2
Minimized Energy
6.97
Molecular Weight
344.090
Molecular Volume
264.1
Molecular Weight
344.315
Molecule Formula
C18H16O7
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4590.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
218.367
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.47
Admet Ext Hepatotoxic
-0.047715
Admet Unknown Alog P98
0
Molecular Surface Area
325.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
124.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.422
Admet Ext Ppb Applicability#Md
12.5483
Fda Maximum Daily Dose (Fdamdd)
0.938
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.269
Admet Ext Ppb Applicability#Mdpvalue
0.023307
Molecular Fractional Polar Surface Area
0.381
Admet Ext Hepatotoxic Applicability#Md
10.6945
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01564
Quantitative Estimate Of Drug Likeness（Qed）
0.496