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Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29812
- Core Entity Id
- 36318
- Source Entity Count
- 1
- Preferred Name
- Phyllodulcin
- Name En
- Pubchem Id
- 146694
- Smiles Canonical
- COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)O
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- PBILBHLAPJTJOT-CQSZACIVSA-N
- Inchi
- InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5606
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8300
- Polar Surface Area
- 75.9800
- Molecular Volume
- 219.1700
- Alogp
- 2.8710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phyllodulcin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phyllodulcin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phyllodulcin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phyllodulcin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-PHYLLODULCIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-PHYLLODULCIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
21499-23-0
Role
alias
Source
HERB_v2
Preferred
No
Name
21499-23-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9DDW04R41V
Role
alias
Source
itcmdb_public
Preferred
No
Name
9DDW04R41V
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8179
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8179
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473176
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473176
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9DDW04R41V
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9DDW04R41V
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Phyllodulcin
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Phyllodulcin
Role
alias
Source
itcmdb_public
Preferred
No
Name
瑟柏格绣球土常山;尖叶叶下珠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SE BO GE XIU QIU;JIAN YE YE XIA ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thunberg Hydrangea*;Sharpleaf Leafflower*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-PHYLLODULCIN(3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one(R)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one21499-23-09DDW04R41VCHEBI:8179MLS002473176UNII-9DDW04R41Vd-Phyllodulcin瑟柏格绣球土常山;尖叶叶下珠SE BO GE XIU QIU;JIAN YE YE XIA ZHUThunberg Hydrangea*;Sharpleaf Leafflower*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039736
Npass
NPC295646
Tcmid
17211
Pub Chem
146694
Tcmbank
TCMBANKIN026525TCMBANKIN053251
Etcm Ingredient
Phyllodulcin
Itcmdb Generated
ITX-INGREDIENT-A94C5614FB03ITX-INGREDIENT-3DFBB33D86F3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63041
Jx
1.89227
Jy
1.98114
Bic
0.73986
Cic
0.7619
Phi
3.56642
Sic
0.82653
Log D
2.867
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
2.871
Chi 0
14.9828
Chi 1
10.0966
Chi 2
9.17312
In Ch I
InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1
Mol Wt
286.283
Pmi X
90.9004
Energy
35.56
Sc 3 C
8
Sc 3 P
45
Smiles
COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)O
Zagreb
112
Chi 3 C
1.48488
Chi 3 P
7.95143
Chi V 0
11.3677
Chi V 1
6.48606
Chi V 2
4.84062
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
2.560600000000002
Sc 3 Ch
0
Alog P Mr
75.028
Chi 3 Ch
0
Dipole X
0.05865
Dipole Y
2.51637
Dipole Z
0.2038
Iac Mean
1.44606
In Ch Ikey
PBILBHLAPJTJOT-CQSZACIVSA-N
Is Chiral
0
Tcm Name
瑟柏格绣球土常山;尖叶叶下珠
Admet Bbb
-0.482
Chi V 3 C
0.57381
Chi V 3 P
3.56218
Es Sum D O
12.028
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
50.6123
Jurs Rasa
0.64457
Jurs Rncg
0.18677
Jurs Rncs
7.52456
Jurs Rpcg
0.36514
Jurs Rpcs
3.1749
Jurs Rpsa
0.35542
Jurs Sasa
459.767
Jurs Tasa
296.353
Jurs Tpsa
163.414
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.7614
Shadow Xz
44.3997
Shadow Yz
23.5521
Shadow Nu
3.60332
Tcm Name2
SE BO GE XIU QIU;JIAN YE YE XIA ZHU
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/6823.mol2
Reference
658, 5505
Chi V 3 Ch
0
Dipole Mag
2.5253
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
19.56
Es Sum Ss O
10.346
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
5.38372
Kappa 3 Am
2.47548
Num Hdonors
2
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
1
Es Count T N
0
Es Sum Aa Ch
9.811
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.897
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.561
Es Sum S Ch3
1.466
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-197.469
Jurs Dpsa 3
67.4155
Jurs Fnsa 1
0.71474
Jurs Fnsa 2
-1.37787
Jurs Fnsa 3
-0.1271
Jurs Fpsa 1
0.28525
Jurs Fpsa 2
0.2314
Jurs Fpsa 3
0.01953
Jurs Pnsa 1
328.618
Jurs Pnsa 2
-633.494
Jurs Pnsa 3
-58.4346
Jurs Ppsa 1
131.149
Jurs Ppsa 3
8.98094
Jurs Wnsa 1
151.088
Jurs Wnsa 2
-291.26
Jurs Wnsa 3
-26.8663
Jurs Wpsa 1
60.2978
Jurs Wpsa 3
4.12913
Num Pi Bonds
0
Tcm Name En
Thunberg Hydrangea*;Sharpleaf Leafflower*
Admet Psa 2 D
76.791
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.445
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.497
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.871
Admet Ext Ppb
-2.50349
Drug Likeness
0.83
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.50335
Shadow Xyfrac
0.68698
Shadow Xzfrac
0.75342
Shadow Yzfrac
0.73095
Strain Energy
34.69
Es Count Ss Ch2
1
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
286.084
Molecular Sasa
464.266
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5721
Shadow Ylength
7.9675
Shadow Zlength
4.04406
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O
Molecular Savol
411.75
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.63538
Admet Solubility
-3.607
Canonical Smiles
COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)O
Herb Alias Names
21499-23-0(+)-PHYLLODULCINd-Phyllodulcin(R)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one9DDW04R41V(3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-oneUNII-9DDW04R41VMLS002473176CHEBI:8179
Minimized Energy
0.87
Molecular Weight
286.080
Molecular Volume
219.17
Molecular Weight
286.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.975
Admet Ext Hepatotoxic
-2.86201
Admet Unknown Alog P98
0
Molecular Surface Area
274.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.272
Admet Ext Ppb Applicability#Md
11.8104
Fda Maximum Daily Dose (Fdamdd)
0.227
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7681
Admet Ext Ppb Applicability#Mdpvalue
0.141335
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
11.3517
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001908
Quantitative Estimate Of Drug Likeness（Qed）
0.830