ITCMDBv1
IngredientID 8481

7-methoxy-9,10-dihydrophenanthrene-2,5-diol

C15H14O3

Back to Browse

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: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8481
Core Entity Id
12595
Source Entity Count
1
Preferred Name
7-methoxy-9,10-dihydrophenanthrene-2,5-diol
Name En
Pubchem Id
442702
Smiles Canonical
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O
Molecular Formula
C15H14O3
Molecular Weight
242.2740
Inchikey
RDKDIPDDUFMMMT-UHFFFAOYSA-N
Inchi
InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3
Isomeric Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O
Cas Id
87530-30-1
Ob Score
25.9717
Mol Logp
2.8720
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.8080
Polar Surface Area
49.6900
Molecular Volume
197.5600
Alogp
3.4480

Names

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

Name
7-Methoxy-9,10-Dihydrophenanthrene-2,5-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-methoxy-9,10-dihydrophenanthrene-2,5-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-9,10-dihydrophenanthrene-2,5-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-methoxy-9,10-dihydrophenanthrene-2,5-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene
Role
alias
Source
TCMBank
Preferred
No
Name
87530-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
87530-30-1
Role
alias
Source
TCMBank
Preferred
No
Name
87530-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760533
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760533
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM246496
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM246496
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10257
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28678
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28678
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28678
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL254187
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL254187
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331917
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331917
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lusianthridin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lusianthridin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4743850
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4743850
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-dihydro-7-methoxy-2,5-phenanthrenediol
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene87530-30-1AKOS040760533BDBM246496C10257CHEBI:28678CHEMBL254187DTXSID50331917LusianthridinSCHEMBL474385010-dihydro-7-methoxy-2,5-phenanthrenediol

Cross References

Trusted external identifiers retained for this final record.

Cas
87530-30-1
Herb
HBIN010092HBIN013333
Npass
NPC138248
Tcmid
407705969
Tcmsp
MOL005769
Sym Map
SMIT07481
Pub Chem
442702
Tcmbank
TCMBANKIN061893TCMBANKIN026060
Etcm Ingredient
10-dihydro-7-methoxy-2,5-phenanthrenediol
Itcmdb Generated
ITX-INGREDIENT-ABA2F145A358ITX-INGREDIENT-F7E8B22F3583

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.46132
Jx
2.19309
Jy
2.25058
Bic
0.73638
Cic
0.7086
Phi
2.66868
Sic
0.83006
Log D
3.149
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
3.448
Chi 0
12.6983
Chi 1
8.68587
Chi 2
7.9799
In Ch I
InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3
Mol Wt
242.274
Pmi X
65.9476
Cas Id
87530-30-1
Energy
28.89
Sc 3 C
7
Sc 3 P
40
Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O
Zagreb
98
37 Flag
37
Chi 3 C
1.30902
Chi 3 P
6.82599
Chi V 0
10.1036
Chi V 1
5.90942
Chi V 2
4.52209
C Count
15
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.4
Mol Log P
2.872000000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.325
Chi 3 Ch
0
Dipole X
-1.48931
Dipole Y
-2.51368
Dipole Z
-0.00885
Iac Mean
1.35433
In Ch Ikey
RDKDIPDDUFMMMT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.97167725.9716774125.972
Suppress
0
Tcm Name
山药
Admet Bbb
0.112
Chi V 3 C
0.54591
Chi V 3 P
3.43026
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
43.3388
Jurs Rasa
0.72269
Jurs Rncg
0.26932
Jurs Rncs
14.0825
Jurs Rpcg
0.28405
Jurs Rpcs
1.92101
Jurs Rpsa
0.2773
Jurs Sasa
403.383
Jurs Tasa
291.522
Jurs Tpsa
111.861
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
69.1321
Shadow Xz
41.8538
Shadow Yz
24.4603
Shadow Nu
3.43507
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/山药/3D/10-dihydro-7-methoxy-2,5-phenanthrenediol .mol2
Chi V 3 Ch
0
Dipole Mag
2.92176
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
19.647
Es Sum Ss O
5.168
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4126
Kappa 2 Am
4.20904
Kappa 3 Am
1.86011
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
8.861
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.189
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
1.593
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.755
Jurs Dpsa 3
49.8125
Jurs Fnsa 1
0.77486
Jurs Fnsa 2
-1.03827
Jurs Fnsa 3
-0.11253
Jurs Fpsa 1
0.22513
Jurs Fpsa 2
0.065
Jurs Fpsa 3
0.01096
Jurs Pnsa 1
312.569
Jurs Pnsa 2
-418.818
Jurs Pnsa 3
-45.3896
Jurs Ppsa 1
90.8139
Jurs Ppsa 3
4.42292
Jurs Wnsa 1
126.085
Jurs Wnsa 2
-168.944
Jurs Wnsa 3
-18.3094
Jurs Wpsa 1
36.6327
Jurs Wpsa 3
1.78413
Num Pi Bonds
0
Tcm Name En
Dioscorea opposita
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
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
1.708
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
3.448
Admet Ext Ppb
-1.36663
Drug Likeness
0.808
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
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
14
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.7017
Shadow Xyfrac
0.61541
Shadow Xzfrac
0.75638
Shadow Yzfrac
0.74796
Strain Energy
28.94
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
242.094
Molecular Sasa
426.61
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7868
Shadow Ylength
8.14797
Shadow Zlength
4.01354
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O
Molecular Savol
376.708
Molecule Weight
242.29
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.00488
Admet Solubility
-3.725
Canonical Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O
Herb Alias Names
Lusianthridin87530-30-1CHEBI:286784,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthreneCHEMBL254187SCHEMBL4743850DTXSID50331917BDBM246496AKOS040760533
Minimized Energy
-0.05
Molecular Weight
242.090
Molecular Volume
197.56
Molecular Weight
242.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
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
-3.452
Admet Ext Hepatotoxic
0.844424
Admet Unknown Alog P98
0
Molecular Surface Area
239.33
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
0
Molecular Fractional Polar Sasa
0.219
Admet Ext Ppb Applicability#Md
9.6432
Fda Maximum Daily Dose (Fdamdd)
0.892
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2965
Admet Ext Ppb Applicability#Mdpvalue
0.964357
Molecular Fractional Polar Surface Area
0.207
Admet Ext Hepatotoxic Applicability#Md
10.2443
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012571
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.051519
Quantitative Estimate Of Drug Likeness（Qed）
0.808