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Herb: 1Ingredient: 1Reference: 3Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16691
- Core Entity Id
- 21723
- Source Entity Count
- 1
- Preferred Name
- Dendrophenol
- Name En
- Pubchem Id
- 176096
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.3420
- Inchikey
- YTRAYUIKLRABOQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H20O5/c1-20-14-8-11(6-7-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC
- Cas Id
- 108853-14-1
- Ob Score
- Mol Logp
- 2.9088
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.8590
- Polar Surface Area
- 68.1500
- Molecular Volume
- 249.3600
- Alogp
- 3.7270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dendrophenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dendrophenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dendrophenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
108853-14-1
Role
alias
Source
HERB_v2
Preferred
No
Name
108853-14-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-Dihydroxy-3,3',5-trimethoxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-Dihydroxy-3,3',5-trimethoxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloifol II
Role
alias
Source
HERB_v2
Preferred
No
Name
Aloifol II
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL374047
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL374047
Role
alias
Source
HERB_v2
Preferred
No
Name
Moscatilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moscatilin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18563068
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18563068
Role
alias
Source
itcmdb_public
Preferred
No
Name
石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dendrobium nobile
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
108853-14-14,4'-Dihydroxy-3,3',5-trimethoxybibenzyl4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenolAloifol IICHEMBL374047MoscatilinPhenol, 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxy-SCHEMBL18563068石斛Dendrobium nobile13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
108853-14-1
Herb
HBIN023302HBIN035795
Npass
NPC193544
Tcmid
14988
Tcm Id
5030
Pub Chem
176096
Tcmbank
TCMBANKIN061768TCMBANKIN037734
Etcm Ingredient
dendrophenol
Itcmdb Generated
ITX-INGREDIENT-756D75B0E6FCITX-INGREDIENT-06534FED17AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23126
Jx
2.09634
Jy
2.19988
Bic
0.66514
Cic
1.22816
Phi
5.65182
Sic
0.72459
Log D
3.725
Sc 0
22
Sc 1
23
Sc 2
31
Alog P
3.727
Chi 0
16.1125
Chi 1
10.5832
Chi 2
8.93524
In Ch I
InChI=1S/C17H20O5/c1-20-14-8-11(6-7-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3
Mol Wt
304.342
Pmi X
139.051
Cas Id
108853-14-1
Energy
26.74
Sc 3 C
7
Sc 3 P
40
Smiles
COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC
Zagreb
108
37 Flag
37
Chi 3 C
1.3364
Chi 3 P
7.78667
Chi V 0
12.9201
Chi V 1
6.88417
Chi V 2
4.85514
C Count
17
Kappa 1
18.3403
Kappa 2
8.74089
Kappa 3
4.75
Mol Log P
2.908800000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
83.174
Chi 3 Ch
0
Dipole X
1.53988
Dipole Y
1.35241
Dipole Z
-3e-05
Iac Mean
1.40338
In Ch Ikey
YTRAYUIKLRABOQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
石斛
Admet Bbb
-0.085
Chi V 3 C
0.53293
Chi V 3 P
3.48607
Es Sum D O
0
Es Sum T N
0
E Adj Equ
275.749
E Adj Mag
369.16
Hba Count
3
Hbd Count
2
Iac Total
58.9423
Jurs Rasa
0.71771
Jurs Rncg
0.17463
Jurs Rncs
8.27067
Jurs Rpcg
0.19449
Jurs Rpcs
1.3153
Jurs Rpsa
0.28228
Jurs Sasa
516.22
Jurs Tasa
370.501
Jurs Tpsa
145.719
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
90.0005
Shadow Xz
42.2335
Shadow Yz
28.9402
Shadow Nu
4.42822
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/石斛/Structure/Moscatilin.mol2
Reference
5171
Chi V 3 Ch
0
Dipole Mag
2.04945
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
19.504
Es Sum Ss O
15.402
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6078
Kappa 2 Am
7.48686
Kappa 3 Am
3.92239
Num Hdonors
2
Num Chains
6
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
8.855
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.382
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
4.528
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-71.3287
Jurs Dpsa 3
68.2585
Jurs Fnsa 1
0.56908
Jurs Fnsa 2
-1.16713
Jurs Fnsa 3
-0.10929
Jurs Fpsa 1
0.43091
Jurs Fpsa 2
0.29339
Jurs Fpsa 3
0.02293
Jurs Pnsa 1
293.774
Jurs Pnsa 2
-602.494
Jurs Pnsa 3
-56.4174
Jurs Ppsa 1
222.446
Jurs Ppsa 3
11.8411
Jurs Wnsa 1
151.652
Jurs Wnsa 2
-311.019
Jurs Wnsa 3
-29.1238
Jurs Wpsa 1
114.831
Jurs Wpsa 3
6.11263
Num Pi Bonds
0
Tcm Name En
Dendrobium nobile
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
68.421
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.494
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
3.727
Admet Ext Ppb
3.34435
Drug Likeness
0.859
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
0
Es Count S Ch3
3
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
20
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.33649
Shadow Xyfrac
0.57125
Shadow Xzfrac
0.82456
Shadow Yzfrac
0.81341
Strain Energy
30.6
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
304.131
Molecular Sasa
523.657
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0603
Shadow Ylength
10.4613
Shadow Zlength
3.40096
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC
Molecular Savol
458.299
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.949972
Admet Solubility
-3.772
Canonical Smiles
COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC
Herb Alias Names
108853-14-1Moscatilin4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol4,4'-Dihydroxy-3,3',5-trimethoxybibenzylPhenol, 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxy-Phenol, 4-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2,6-dimethoxy-Aloifol IICHEMBL374047SCHEMBL18563068
Minimized Energy
-3.86
Molecular Weight
304.130
Molecular Volume
249.36
Molecular Weight
304.34 g/mol
Num Macro Chains
0
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
105.747
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.81
Admet Ext Hepatotoxic
-0.668705
Admet Unknown Alog P98
0
Molecular Surface Area
328.9
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
68.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.201
Admet Ext Ppb Applicability#Md
8.80609
Fda Maximum Daily Dose (Fdamdd)
0.359
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6439
Admet Ext Ppb Applicability#Mdpvalue
0.998666
Molecular Fractional Polar Surface Area
0.207
Admet Ext Hepatotoxic Applicability#Md
8.74868
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006252
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.584816
Quantitative Estimate Of Drug Likeness（Qed）
0.859