ITCMDBv1
IngredientID 1350

2,7-dihydroxy-3,4-dimethoxyphenanthrene

C16H14O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1350
Core Entity Id
4693
Source Entity Count
1
Preferred Name
2,7-dihydroxy-3,4-dimethoxyphenanthrene
Name En
Pubchem Id
158975
Smiles Canonical
COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O
Molecular Formula
C16H14O4
Molecular Weight
270.2840
Inchikey
JZIYNZGPIKGKQC-UHFFFAOYSA-N
Inchi
InChI=1S/C16H14O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h3-8,17-18H,1-2H3
Isomeric Smiles
COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O
Cas Id
Ob Score
Mol Logp
3.4214
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.7000
Polar Surface Area
58.9200
Molecular Volume
218.1400
Alogp
3.1290

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2, 7-Dihydroxy-3, 4-Dimethoxyphenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2, 7-dihydroxy-3, 4-dimethoxyphenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,7-dihydroxy-3,4-dimethoxyphenanthrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,7-dihydroxy-3,4-dimethoxyphenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,7-Phenanthrenediol, 3,4-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-Phenanthrenediol, 3,4-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dimethoxyphenanthrene-2,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dimethoxyphenanthrene-2,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
86630-46-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
86630-46-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253983
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL253983
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60235735
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60235735
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3971615
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3971615
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-YB2NXM248V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-YB2NXM248V
Role
alias
Source
itcmdb_public
Preferred
No
Name
YB2NXM248V
Role
alias
Source
HERB_v2
Preferred
No
Name
YB2NXM248V
Role
alias
Source
itcmdb_public
Preferred
No
Name
nudol
Role
alias
Source
HERB_v2
Preferred
No
Name
nudol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erianthridin
Role
preferred
Source
ETCM_v2
Preferred
Yes
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.

2, 7-Dihydroxy-3, 4-Dimethoxyphenanthrene2,7-Phenanthrenediol, 3,4-dimethoxy-3,4-dimethoxyphenanthrene-2,7-diol86630-46-8CHEMBL253983DTXSID60235735SCHEMBL3971615UNII-YB2NXM248VYB2NXM248VnudolErianthridin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.

Herb
HBIN005010
Npass
NPC230919
Tcmid
41960
Sym Map
SMIT20463
Pub Chem
158975
Tcmbank
TCMBANKIN019759TCMBANKIN028403
Etcm Ingredient
Erianthridin
Itcmdb Generated
ITX-INGREDIENT-41D36223357FITX-INGREDIENT-3D99E1FE32B3ITX-INGREDIENT-59C6055DA97A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58418
Jx
2.46832
Jy
2.56061
Bic
0.73043
Cic
0.73774
Phi
3.1563
Sic
0.8293
Log D
3.129
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
3.129
Chi 0
14.2757
Chi 1
9.65139
Chi 2
8.61412
In Ch I
InChI=1S/C16H14O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h3-8,17-18H,1-2H3
Mol Wt
270.2839999999999
Pmi X
113.616
Energy
79.16
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O
Zagreb
108
37 Flag
37
Chi 3 C
1.37707
Chi 3 P
7.64295
Chi V 0
11.175
Chi V 1
6.14802
Chi V 2
4.5313
C Count
16
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.60302
Mol Log P
3.421400000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
75.273
Chi 3 Ch
0
Dipole X
-3.19324
Dipole Y
-2.02284
Dipole Z
0.04681
Iac Mean
1.40208
In Ch Ikey
JZIYNZGPIKGKQC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
石斛
Admet Bbb
-0.128
Chi V 3 C
0.54248
Chi V 3 P
3.40201
Es Sum D O
0
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
47.6708
Jurs Rasa
0.74622
Jurs Rncg
0.21495
Jurs Rncs
11.1932
Jurs Rpcg
0.25296
Jurs Rpcs
1.71075
Jurs Rpsa
0.25377
Jurs Sasa
434.033
Jurs Tasa
323.887
Jurs Tpsa
110.146
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
77.7105
Shadow Xz
37.5375
Shadow Yz
27.6283
Shadow Nu
3.38618
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/石斛/Structure/Erianthridin.mol2
Chi V 3 Ch
0
Dipole Mag
3.78031
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
19.569
Es Sum Ss O
10.644
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.024
Kappa 2 Am
4.84688
Kappa 3 Am
1.98927
Num Hdonors
2
Num Chains
4
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
10.546
Es Sum Aa Nh
0
Es Sum Aaa C
3.511
Es Sum Aas C
1.038
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
3.024
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-135.99
Jurs Dpsa 3
53.8959
Jurs Fnsa 1
0.65665
Jurs Fnsa 2
-1.10243
Jurs Fnsa 3
-0.10543
Jurs Fpsa 1
0.34334
Jurs Fpsa 2
0.184
Jurs Fpsa 3
0.01875
Jurs Pnsa 1
285.011
Jurs Pnsa 2
-478.487
Jurs Pnsa 3
-45.757
Jurs Ppsa 1
149.022
Jurs Ppsa 3
8.13899
Jurs Wnsa 1
123.704
Jurs Wnsa 2
-207.679
Jurs Wnsa 3
-19.86
Jurs Wpsa 1
64.6803
Jurs Wpsa 3
3.53259
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
59.491
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
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
4
Num H Donors
2
Admet Alog P98
3.13
Admet Ext Ppb
-1.86166
Drug Likeness
0.7
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
4
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
2
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.81106
Shadow Xyfrac
0.63942
Shadow Xzfrac
0.76692
Shadow Yzfrac
0.76979
Strain Energy
44.68
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
270.089
Molecular Sasa
450.556
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.874
Shadow Ylength
9.44016
Shadow Zlength
3.8019
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O
Molecular Savol
399.416
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.136281
Admet Solubility
-4.108
Canonical Smiles
COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O
Herb Alias Names
nudol86630-46-82,7-Phenanthrenediol, 3,4-dimethoxy-3,4-dimethoxyphenanthrene-2,7-diolYB2NXM248VUNII-YB2NXM248VCHEMBL253983SCHEMBL3971615DTXSID60235735
Minimized Energy
34.48
Molecular Weight
272.100
Molecular Volume
218.14
Molecular Weight
270.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H16O4
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.882
Admet Ext Hepatotoxic
3.29679
Admet Unknown Alog P98
0
Molecular Surface Area
270.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.221
Admet Ext Ppb Applicability#Md
10.4895
Fda Maximum Daily Dose (Fdamdd)
0.782
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8287
Admet Ext Ppb Applicability#Mdpvalue
0.740045
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
11.1478
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003832
Quantitative Estimate Of Drug Likeness（Qed）
0.882