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Herb: 6Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31878
- Core Entity Id
- 38624
- Source Entity Count
- 1
- Preferred Name
- Rhododendrin
- Name En
- Pubchem Id
- 442538
- Smiles Canonical
- CC(CCC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C16H24O7
- Molecular Weight
- 328.3610
- Inchikey
- KLLYDTMVSVIJEH-YYMOATHLSA-N
- Inchi
- InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1
- Isomeric Smiles
- C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4702
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4790
- Polar Surface Area
- 119.6100
- Molecular Volume
- 264.1000
- Alogp
- 0.3910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhododendrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhododendrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhododendrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhododendrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rhododendrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-rhododendrin
Role
alias
Source
HERB_v2
Preferred
No
Name
497-78-9
Role
alias
Source
HERB_v2
Preferred
No
Name
497-78-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5I7QR8C454
Role
alias
Source
itcmdb_public
Preferred
No
Name
5I7QR8C454
Role
alias
Source
HERB_v2
Preferred
No
Name
Betuloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Betuloside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8832
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8832
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1086682
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1086682
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhododendrin [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhododendrin [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhododendrin, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5I7QR8C454
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5I7QR8C454
Role
alias
Source
HERB_v2
Preferred
No
Name
Epirhododendrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛果槭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GUO QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nikoo Maple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL4061040
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-rhododendrin
Role
alias
Source
TCMBank
Preferred
No
Name
牛皮茶; 弗雷斯杜鹃花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU PI CHA; Betula sp.; FU LEI SHI DU JUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GoIdmat Rhododendron; Pere L. F. Faurie’s Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-rhododendrin497-78-95I7QR8C454BetulosideCHEBI:8832CHEMBL1086682Rhododendrin [MI]Rhododendrin, (-)-UNII-5I7QR8C454Epirhododendrin毛果槭MAO GUO QINikoo MapleCHEMBL4061040epi-rhododendrin牛皮茶; 弗雷斯杜鹃花NIU PI CHA; Betula sp.; FU LEI SHI DU JUAN HUAGoIdmat Rhododendron; Pere L. F. Faurie’s Rhododendron
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042251HBIN025413
Npass
NPC148055NPC66074
Tcmid
187797006
Sym Map
SMIT01596
Tcm Id
1108119441729117292
Pub Chem
442538656573
Tcmbank
TCMBANKIN020515TCMBANKIN037940TCMBANKIN057108
Etcm Ingredient
RhododendrinEpirhododendrin
Itcmdb Generated
ITX-INGREDIENT-017CD6137F04ITX-INGREDIENT-0A2F2A4B35D9ITX-INGREDIENT-378CB564E89E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.44726
Jx
1.77099
Jy
1.88448
Bic
0.72499
Cic
1.07629
Phi
6.48682
Sic
0.76206
Log D
0.391
Sc 0
23
Sc 1
24
Sc 2
33
Type
Other ingredients
Alog P
0.391
Chi 0
16.9828
Chi 1
10.9179
Chi 2
9.78558
In Ch I
InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1
Mol Wt
328.361
Pmi X
124.212
Energy
17.43
Sc 3 C
8
Sc 3 P
41
Smiles
CC(CCC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
114
Chi 3 C
1.69215
Chi 3 P
8.18396
Chi V 0
12.9474
Chi V 1
7.65934
Chi V 2
5.84909
Kappa 1
19.3264
Kappa 2
8.90909
Kappa 3
5.23497
Mol Log P
-0.4702000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.755
Chi 3 Ch
0
Dipole X
-7.04947
Dipole Y
0.40705
Dipole Z
0.09401
Iac Mean
1.43351
In Ch Ikey
KLLYDTMVSVIJEH-YYMOATHLSA-N
Is Chiral
0
Suppress
0
Tcm Name
毛果槭
Chi V 3 C
0.76903
Chi V 3 P
3.99075
Es Sum D O
0
Es Sum T N
0
E Adj Equ
295.827
E Adj Mag
398.93
Hba Count
2
Hbd Count
5
Iac Total
67.3751
Jurs Rasa
0.55059
Jurs Rncg
0.13507
Jurs Rncs
6.22331
Jurs Rpcg
0.21727
Jurs Rpcs
0.94459
Jurs Rpsa
0.4494
Jurs Sasa
525.954
Jurs Tasa
289.59
Jurs Tpsa
236.364
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
86.8189
Shadow Xz
62.5483
Shadow Yz
35.7567
Shadow Nu
2.8666
Tcm Name2
MAO GUO QI
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/07007.mol2
Reference
4304
Chi V 3 Ch
0
Dipole Mag
7.06183
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
47.728
Es Sum Ss O
10.899
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.2811
Kappa 2 Am
8.16125
Kappa 3 Am
4.70891
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.849
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.242
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
Es Sum S Ch3
1.807
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-352.055
Jurs Dpsa 3
105.882
Jurs Fnsa 1
0.83468
Jurs Fnsa 2
-2.43165
Jurs Fnsa 3
-0.18545
Jurs Fpsa 1
0.16531
Jurs Fpsa 2
0.14192
Jurs Fpsa 3
0.01586
Jurs Pnsa 1
439.005
Jurs Pnsa 2
-1278.93
Jurs Pnsa 3
-97.536
Jurs Ppsa 1
86.9494
Jurs Ppsa 3
8.34592
Jurs Wnsa 1
230.897
Jurs Wnsa 2
-672.661
Jurs Wnsa 3
-51.2995
Jurs Wpsa 1
45.7314
Jurs Wpsa 3
4.38957
Num Pi Bonds
0
Tcm Name En
Nikoo Maple
Admet Psa 2 D
121.937
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.866
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.561
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
0.391
Admet Ext Ppb
-23.7806
Drug Likeness
0.479
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
24
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
4.17342
Shadow Xyfrac
0.55915
Shadow Xzfrac
0.61627
Shadow Yzfrac
0.66014
Strain Energy
20.17
Es Count Ss Ch2
3
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
328.152
Molecular Sasa
520.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.057
Shadow Ylength
9.10295
Shadow Zlength
5.95025
Admet Bbb Level
4
Isomeric Smiles
C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
451.245
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.8083
Admet Solubility
-0.776
Canonical Smiles
CC(CCC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
(-)-rhododendrinBetulosideRhododendrin [MI]497-78-9Rhododendrin, (-)-UNII-5I7QR8C4545I7QR8C454CHEBI:8832CHEMBL1086682
Minimized Energy
-2.74
Molecular Weight
328.150
Molecular Volume
264.1
Molecular Weight
328.36 g/mol
Molecule Formula
C16H24O7
Num Macro Chains
0
Molecular Formula
C16H24O7
Molecular Formula
C16H24O7
Molecular Formula
C16H24O7
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.105
Admet Ext Hepatotoxic
-12.3589
Admet Unknown Alog P98
0
Molecular Surface Area
331.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
119.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.396
Admet Ext Ppb Applicability#Md
12.4158
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.4275
Admet Ext Ppb Applicability#Mdpvalue
0.033809
Molecular Fractional Polar Surface Area
0.36
Admet Ext Hepatotoxic Applicability#Md
9.49184
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.234589
Quantitative Estimate Of Drug Likeness（Qed）
0.479