Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Reference: 1Target: 13Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5548
- Core Entity Id
- 9358
- Source Entity Count
- 1
- Preferred Name
- Rhododendrol
- Name En
- Pubchem Id
- 919204
- Smiles Canonical
- CC(CCC1=CC=C(C=C1)O)O
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- SFUCGABQOMYVJW-MRVPVSSYSA-N
- Inchi
- InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m0/s1
- Isomeric Smiles
- C[C@@H](CCC1=CC=C(C=C1)O)O
- Cas Id
- 501-96-2
- Ob Score
- 43.8920
- Mol Logp
- 1.7056
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7170
- Polar Surface Area
- 40.4600
- Molecular Volume
- 146.8000
- Alogp
- 2.1380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-[(3R)-3-Hydroxybutyl]Phenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rhododendrol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Rhododendrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-rhododendrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-[(3R)-3-Hydroxybutyl]Phenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(3R)-3-hydroxybutyl]phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(3r)-3-hydroxybutyl]phenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-[(3r)-3-hydroxybutyl]phenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhododendrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhododendrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhododendrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
毛果槭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
满山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MAO GUO QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Nikoo Maple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Betuligenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Betuligenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-rhododendrol
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Betuligenol
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Betuligenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-(-)-Rhododendrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-Rhododendrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Rhododendrol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-(-)-Rhododendrol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-4-(3-Hydroxybutyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-4-(3-Hydroxybutyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-4-hydroxy-?-methyl-Benzenepropanol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-4-hydroxy-?-methyl-Benzenepropanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-Frambinol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Frambinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Frambinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Frambinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-Rhododenol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Rhododenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(+)-Rhododendrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-Rhododendrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Frambinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Frambinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanol, 4-(p-hydroxyphenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Butanol, 4-(p-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
23950-20-1
Role
alias
Source
TCMBank
Preferred
No
Name
23950-20-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[(3R)-3-hydroxybutyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3R)-3-hydroxybutyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(3R)-3-hydroxybutyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R)-3-hydroxybutyl]phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[(3S)-3-hydroxybutyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3S)-3-hydroxybutyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-0610
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0610
Role
alias
Source
SymMap_v2
Preferred
No
Name
4r-(4-hydroxyphenyl)-2-butanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4r-(4-hydroxyphenyl)-2-butanol
Role
alias
Source
TCMBank
Preferred
No
Name
501-96-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
501-96-2
Role
alias
Source
HERB_v2
Preferred
No
Name
501-96-2
Role
alias
Source
TCMBank
Preferred
No
Name
501-96-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
59092-94-3
Role
alias
Source
HERB_v2
Preferred
No
Name
59092-94-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5I28TB0QTK
Role
alias
Source
HERB_v2
Preferred
No
Name
5I28TB0QTK
Role
alias
Source
itcmdb_public
Preferred
No
Name
97PTR2F3Z8
Role
alias
Source
TCMBank
Preferred
No
Name
97PTR2F3Z8
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LJ92D
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LJ92D
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948275
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948275
Role
alias
Source
SymMap_v2
Preferred
No
Name
AOB5076
Role
alias
Source
SymMap_v2
Preferred
No
Name
AOB5076
Role
alias
Source
TCMBank
Preferred
No
Name
AS-18098
Role
alias
Source
SymMap_v2
Preferred
No
Name
AS-18098
Role
alias
Source
TCMBank
Preferred
No
Name
BG00905560
Role
alias
Source
TCMBank
Preferred
No
Name
BG00905560
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzenepropanol, 4-hydroxy-.alpha.-methyl-, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanol, 4-hydroxy-.alpha.-methyl-, (-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzenepropanol, 4-hydroxy-alpha-methyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanol, 4-hydroxy-alpha-methyl-, (R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzenepropanol, 4-hydroxy-alpha-methyl-, (alphaR)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzenepropanol, 4-hydroxy-alpha-methyl-, (alphaR)-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1086681
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1086681
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID20198211
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20198211
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-028-754-118
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-028-754-118
Role
alias
Source
SymMap_v2
Preferred
No
Name
Rhododendrol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Rhododendrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhododendrol, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13698052
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL13698052
Role
alias
Source
TCMBank
Preferred
No
Name
SFUCGABQOMYVJW-MRVPVSSYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SFUCGABQOMYVJW-MRVPVSSYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-12QWN45UL0 component SFUCGABQOMYVJW-MRVPVSSYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-12QWN45UL0 component SFUCGABQOMYVJW-MRVPVSSYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5I28TB0QTK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5I28TB0QTK
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-97PTR2F3Z8
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-97PTR2F3Z8
Role
alias
Source
TCMBank
Preferred
No
Name
VZ28066
Role
alias
Source
SymMap_v2
Preferred
No
Name
VZ28066
Role
alias
Source
TCMBank
Preferred
No
Name
W2013
Role
alias
Source
TCMBank
Preferred
No
Name
W2013
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC00506564
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC506564
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC506564
Role
alias
Source
SymMap_v2
Preferred
No
Name
d-Betuligenol
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Betuligenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-(3-Hydroxybutyl)phenol, (R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-(3-Hydroxybutyl)phenol, (R)-
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[(3R)-3-Hydroxybutyl]Phenol(+)-Rhododendrol毛果槭满山红MAN SHAN HONGMAO GUO QIDahurian RhododendronNikoo Maple(+)-Betuligenol(-)-Betuligenol(R)-(-)-Rhododendrol(R)-4-(3-Hydroxybutyl)phenol(R)-4-hydroxy-?-methyl-Benzenepropanol(R)-Frambinol(R)-Rhododenol(S)-(+)-Rhododendrol(S)-Frambinol2-Butanol, 4-(p-hydroxyphenyl)-23950-20-14-[(3S)-3-hydroxybutyl]phenol4CN-06104r-(4-hydroxyphenyl)-2-butanol501-96-259092-94-35I28TB0QTK97PTR2F3Z8AC1LJ92DAKOS032948275AOB5076AS-18098BG00905560Benzenepropanol, 4-hydroxy-.alpha.-methyl-, (-)-Benzenepropanol, 4-hydroxy-alpha-methyl-, (R)-Benzenepropanol, 4-hydroxy-alpha-methyl-, (alphaR)-CHEMBL1086681DTXSID20198211MolPort-028-754-118Rhododendrol, (+)-SCHEMBL13698052SFUCGABQOMYVJW-MRVPVSSYSA-NUNII-12QWN45UL0 component SFUCGABQOMYVJW-MRVPVSSYSA-NUNII-5I28TB0QTKUNII-97PTR2F3Z8VZ28066W2013ZINC00506564ZINC506564d-Betuligenolp-(3-Hydroxybutyl)phenol, (R)-
Cross References
Trusted external identifiers retained for this final record.
Cas
501-96-2
Hit
C0718
Herb
HBIN009914HBIN042253HBIN042254
Npass
NPC138117NPC156751NPC325292
Tcmid
1878118782
Tcmsp
MOL012445
Sym Map
SMIT13196SMIT17463
Tcm Id
16228162299929
Pub Chem
91920491920597790
Tcmbank
TCMBANKIN008028TCMBANKIN008710TCMBANKIN048976TCMBANKIN057109
Etcm Ingredient
Rhododendrol
Itcmdb Generated
ITX-INGREDIENT-7FC1DF15B618ITX-INGREDIENT-A3B3B2D2BD68
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75162
Jx
2.43683
Jy
2.48855
Bic
0.7043
Cic
0.83333
Phi
3.25867
Sic
0.76754
Log D
2.137
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
2.138
Chi 0
8.97469
Chi 1
5.68154
Chi 2
5.09709
In Ch I
InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m0/s1InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m1/s1
Mol Wt
166.22
Pmi X
21.8921
Cas Id
501-96-2
Energy
13.12
Sc 3 C
3
Sc 3 P
15
Smiles
CC(CCC1=CC=C(C=C1)O)Oc1([H])c([H])c(C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])c([H])c([H])c1O[H]
Zagreb
54
Chi 3 C
0.90104
Chi 3 P
3.28769
Chi V 0
7.19539
Chi V 1
4.14232
Chi V 2
3.05414
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
4
Mol Log P
1.7056
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
48.341
Chi 3 Ch
0
Dipole X
-0.17691
Dipole Y
0.41715
Dipole Z
0.32565
Iac Mean
1.29573
In Ch Ikey
SFUCGABQOMYVJW-MRVPVSSYSA-NSFUCGABQOMYVJW-QMMMGPOBSA-N
Is Chiral
0
Ob Score
43.89243.8924678843.892468
Suppress
0
Tcm Name
毛果槭满山红
Admet Bbb
-0.152
Chi V 3 C
0.37496
Chi V 3 P
1.78712
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
0
Hbd Count
2
Iac Total
33.6892
Jurs Rasa
0.72457
Jurs Rncg
0.36898
Jurs Rncs
15.9725
Jurs Rpcg
0.58047
Jurs Rpcs
4.62663
Jurs Rpsa
0.27542
Jurs Sasa
347.003
Jurs Tasa
251.429
Jurs Tpsa
95.5744
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.5523
Shadow Xz
36.5116
Shadow Yz
18.6227
Shadow Nu
2.86681
Tcm Name2
MAN SHAN HONGMAO GUO QI
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/7334.mol2/TCM_database/2007_3d_all/18797.mol2
Reference
43046
Chi V 3 Ch
0
Dipole Mag
0.55799
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
18.003
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.22976
Kappa 2 Am
4.23673
Kappa 3 Am
3.40108
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.073
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.434
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
1.778
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.596
Jurs Dpsa 3
46.0164
Jurs Fnsa 1
0.93457
Jurs Fnsa 2
-0.99626
Jurs Fnsa 3
-0.12879
Jurs Fpsa 1
0.06542
Jurs Fpsa 2
0.00803
Jurs Fpsa 3
0.00382
Jurs Pnsa 1
324.3
Jurs Pnsa 2
-345.704
Jurs Pnsa 3
-44.6886
Jurs Ppsa 1
22.7035
Jurs Ppsa 3
1.32782
Jurs Wnsa 1
112.533
Jurs Wnsa 2
-119.96
Jurs Wnsa 3
-15.5071
Jurs Wpsa 1
7.87817
Jurs Wpsa 3
0.46075
Num Pi Bonds
0
Tcm Name En
Dahurian RhododendronNikoo Maple
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.627
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.252
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
2.138
Admet Ext Ppb
-5.03296
Drug Likeness
0.717
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.19626
Shadow Xyfrac
0.67916
Shadow Xzfrac
0.73015
Shadow Yzfrac
0.71726
Strain Energy
14.44
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
166.099
Molecular Sasa
356.348
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9731
Shadow Ylength
6.21668
Shadow Zlength
4.17644
Admet Bbb Level
2
Isomeric Smiles
C[C@@H](CCC1=CC=C(C=C1)O)OC[C@H](CCC1=CC=C(C=C1)O)O
Molecular Savol
310.238
Molecule Weight
166.24
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.95516
Admet Solubility
-1.475
Canonical Smiles
CC(CCC1=CC=C(C=C1)O)O
Herb Alias Names
Rhododendrol501-96-2(-)-rhododendrolRhododendrol, (-)-(-)-Betuligenol(R)-FrambinolBetuligenol, (-)-(R)-(-)-Rhododendrol(R)-4-(3-Hydroxybutyl)phenol
Minimized Energy
-1.32
Molecular Weight
166.100
Molecular Volume
146.8
Molecular Weight
166.217166.22166.22 g/mol
Num Macro Chains
0
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.154
Admet Ext Hepatotoxic
-5.44047
Admet Unknown Alog P98
0
Molecular Surface Area
187.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
8.9811
Fda Maximum Daily Dose (Fdamdd)
0.082
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2522
Admet Ext Ppb Applicability#Mdpvalue
0.997003
Molecular Fractional Polar Surface Area
0.215
Admet Ext Hepatotoxic Applicability#Md
7.75115
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000167
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.939189
Quantitative Estimate Of Drug Likeness（Qed）
0.717