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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26693
- Core Entity Id
- 32860
- Source Entity Count
- 1
- Preferred Name
- Moscatin
- Name En
- Pubchem Id
- 194774
- Smiles Canonical
- COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O
- Molecular Formula
- C15H12O3
- Molecular Weight
- 240.2580
- Inchikey
- LVOCAIKGDCMNNK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3
- Isomeric Smiles
- COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O
- Cas Id
- 108335-06-4
- Ob Score
- 21.1750
- Mol Logp
- 3.4128
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6410
- Polar Surface Area
- 49.6900
- Molecular Volume
- 182.1300
- Alogp
- 3.1460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Moscatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moscatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moscatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Moscatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Moscatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
108335-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
108335-06-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
108335-06-4
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Phenanthrenediol, 4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Phenanthrenediol, 4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Phenanthrenediol, 4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-METHOXY-2,5-PHENANTHRENEDIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-METHOXY-2,5-PHENANTHRENEDIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-2,5-dihydroxyphenanthrene
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxyphenanthrene-2,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxyphenanthrene-2,5-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxyphenanthrene-2,5-diol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4YVB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7ALP
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL448260
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448260
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL448260
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90148506
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90148506
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90148506
Role
alias
Source
HERB_v2
Preferred
No
Name
FUC1N75GST
Role
alias
Source
itcmdb_public
Preferred
No
Name
FUC1N75GST
Role
alias
Source
HERB_v2
Preferred
No
Name
Plicatol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Plicatol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-FUC1N75GST
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FUC1N75GST
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC3647376
Role
alias
Source
TCMBank
Preferred
No
Name
moscatin
Role
alias
Source
TCMBank
Preferred
No
Name
美花石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI HUA SHI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Loddiges Dendrobium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
108335-06-42,5-Phenanthrenediol, 4-methoxy-4-METHOXY-2,5-PHENANTHRENEDIOL4-methoxy-2,5-dihydroxyphenanthrene4-methoxyphenanthrene-2,5-diolAC1L4YVBAC1Q7ALPCHEMBL448260DTXSID90148506FUC1N75GSTPlicatol BUNII-FUC1N75GSTZINC3647376美花石斛MEI HUA SHI HULoddiges Dendrobium
Cross References
Trusted external identifiers retained for this final record.
Cas
108335-06-4
Herb
HBIN035796
Npass
NPC38017
Tcmid
14989
Tcmsp
MOL003865
Sym Map
SMIT05875SMIT16766
Tcm Id
2540
Pub Chem
194774
Tcmbank
TCMBANKIN020356TCMBANKIN050802
Etcm Ingredient
Moscatin
Itcmdb Generated
ITX-INGREDIENT-795083B79850ITX-INGREDIENT-E5D052AE6256
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57243
Jx
2.5497
Jy
2.61926
Bic
0.74311
Cic
0.59749
Phi
2.52247
Sic
0.85671
Log D
3.146
Sc 0
18
Sc 1
20
Sc 2
29
Alog P
3.146
Chi 0
12.6983
Chi 1
8.70271
Chi 2
7.9053
In Ch I
InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3
Mol Wt
240.258
Pmi X
103.31
Cas Id
108335-06-4
Energy
56.01
Sc 3 C
7
Sc 3 P
41
Smiles
COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O
Zagreb
98
Chi 3 C
1.24659
Chi 3 P
6.81174
Chi V 0
9.84412
Chi V 1
5.61898
Chi V 2
4.18695
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.28435
Mol Log P
3.412800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.809
Chi 3 Ch
0
Dipole X
-0.31892
Dipole Y
-0.27816
Dipole Z
-7e-05
Iac Mean
1.36096
In Ch Ikey
LVOCAIKGDCMNNK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.17521.1753208721.175321
Suppress
1
Tcm Name
美花石斛
Admet Bbb
0.018
Chi V 3 C
0.48967
Chi V 3 P
3.10449
Es Sum D O
0
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
1
Hbd Count
2
Iac Total
40.8289
Jurs Rasa
0.77802
Jurs Rncg
0.26263
Jurs Rncs
13.8448
Jurs Rpcg
0.262
Jurs Rpcs
1.96171
Jurs Rpsa
0.22197
Jurs Sasa
387.114
Jurs Tasa
301.183
Jurs Tpsa
85.9312
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.3412
Shadow Xz
32.707
Shadow Yz
25.1891
Shadow Nu
3.46151
Tcm Name2
MEI HUA SHI HU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/6003.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
0.42316
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
19.681
Es Sum Ss O
5.3
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1676
Kappa 2 Am
4.06574
Kappa 3 Am
1.69219
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.401
Es Sum Aa Nh
0
Es Sum Aaa C
3.324
Es Sum Aas C
0.91
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
1.548
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-195.343
Jurs Dpsa 3
44.0139
Jurs Fnsa 1
0.7523
Jurs Fnsa 2
-1.03343
Jurs Fnsa 3
-0.10169
Jurs Fpsa 1
0.24769
Jurs Fpsa 2
0.08102
Jurs Fpsa 3
0.012
Jurs Pnsa 1
291.228
Jurs Pnsa 2
-400.053
Jurs Pnsa 3
-39.3654
Jurs Ppsa 1
95.8859
Jurs Ppsa 3
4.64848
Jurs Wnsa 1
112.739
Jurs Wnsa 2
-154.866
Jurs Wnsa 3
-15.2389
Jurs Wpsa 1
37.1188
Jurs Wpsa 3
1.79949
Num Pi Bonds
0
Tcm Name En
Loddiges Dendrobium
Admet Psa 2 D
50.561
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
3
Num H Donors
2
Admet Alog P98
3.146
Admet Ext Ppb
-0.958525
Drug Likeness
0.641
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
3
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.5792
Shadow Xyfrac
0.63
Shadow Xzfrac
0.81732
Shadow Yzfrac
0.80378
Strain Energy
47.19
Es Count Ss Ch2
0
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
240.079
Molecular Sasa
414.37
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7694
Shadow Ylength
9.21688
Shadow Zlength
3.40008
Admet Bbb Level
1
Isomeric Smiles
COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O
Molecular Savol
368.598
Molecule Weight
240.27
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.966235
Admet Solubility
-3.89
Canonical Smiles
COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O
Herb Alias Names
108335-06-44-methoxyphenanthrene-2,5-diolPlicatol BFUC1N75GST2,5-Phenanthrenediol, 4-methoxy-DTXSID901485064-METHOXY-2,5-PHENANTHRENEDIOLUNII-FUC1N75GSTCHEMBL448260
Minimized Energy
8.82
Molecular Weight
240.080
Molecular Volume
182.13
Molecular Weight
240.25
Num Macro Chains
0
Molecular Formula
C15H12O3
Molecular Formula
C15H12O3
Molecular Formula
C15H12O3
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5875.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.746
Admet Ext Hepatotoxic
2.39541
Admet Unknown Alog P98
0
Molecular Surface Area
234.66
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
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.226
Admet Ext Ppb Applicability#Md
10.2184
Fda Maximum Daily Dose (Fdamdd)
0.855
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.065
Admet Ext Ppb Applicability#Mdpvalue
0.843678
Molecular Fractional Polar Surface Area
0.211
Admet Ext Hepatotoxic Applicability#Md
11.4021
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001597
Quantitative Estimate Of Drug Likeness（Qed）
0.641