ITCMDBv1
IngredientID 22403

Isobatatasin i

C17H16O4

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22403
Core Entity Id
28086
Source Entity Count
1
Preferred Name
Isobatatasin i
Name En
Pubchem Id
442708
Smiles Canonical
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC
Molecular Formula
C17H16O4
Molecular Weight
284.3110
Inchikey
BQUYXVYTCAIRQJ-UHFFFAOYSA-N
Inchi
InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
Isomeric Smiles
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC
Cas Id
Ob Score
Mol Logp
3.7244
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.7450
Polar Surface Area
47.9200
Molecular Volume
221.5700
Alogp
3.3550

Names

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

Name
Isobatatasin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobatatasin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isobatatasin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Phenanthrenol, 3,5,7-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenanthrenol, 3,5,7-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3,5,7-trimethoxyphenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3,5,7-trimethoxyphenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trimethoxyphenanthren-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trimethoxyphenanthren-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
39499-84-8
Role
alias
Source
HERB_v2
Preferred
No
Name
39499-84-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D9W
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D9W
Role
alias
Source
HERB_v2
Preferred
No
Name
C10265
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10265
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5983
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5983
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331920
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331920
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11974
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11974
Role
alias
Source
HERB_v2
Preferred
No
Name
圆薯蓣;浆果薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN SHU YU;JIANG GUO SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guinea Yam ;BIack Bryony
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Phenanthrenol, 3,5,7-trimethoxy-2-hydroxy-3,5,7-trimethoxyphenanthrene3,5,7-trimethoxyphenanthren-2-ol39499-84-8AC1L9D9WC10265CHEBI:5983DTXSID80331920HY-N11974圆薯蓣;浆果薯蓣YUAN SHU YU;JIANG GUO SHU YUGuinea Yam ;BIack Bryony

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030467
Npass
NPC287595
Tcmid
11243
Pub Chem
442708
Tcmbank
TCMBANKIN029927TCMBANKIN051331
Itcmdb Generated
ITX-INGREDIENT-56E15158C7D1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.52257
Jx
2.3852
Jy
2.48083
Bic
0.71102
Cic
0.86974
Phi
3.61098
Sic
0.80198
Log D
3.355
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
3.355
Chi 0
14.9828
Chi 1
10.1726
Chi 2
8.86973
In Ch I
InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
Mol Wt
284.311
Pmi X
125.318
Energy
37.11
Sc 3 C
8
Sc 3 P
47
Smiles
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC
Zagreb
112
Chi 3 C
1.35368
Chi 3 P
8.04925
Chi V 0
12.1361
Chi V 1
6.5308
Chi V 2
4.73852
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
2.93345
Mol Log P
3.724400000000002
Sc 3 Ch
0
Alog P Mr
80.042
Chi 3 Ch
0
Dipole X
1.98125
Dipole Y
0.27933
Dipole Z
-0.0002
Iac Mean
1.38548
In Ch Ikey
BQUYXVYTCAIRQJ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
圆薯蓣;浆果薯蓣
Admet Bbb
0.13
Chi V 3 C
0.55177
Chi V 3 P
3.62461
Es Sum D O
0
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
51.2629
Jurs Rasa
0.78482
Jurs Rncg
0.22265
Jurs Rncs
10.7832
Jurs Rpcg
0.20313
Jurs Rpcs
1.37372
Jurs Rpsa
0.21517
Jurs Sasa
451.152
Jurs Tasa
354.077
Jurs Tpsa
97.0744
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.8272
Shadow Xz
38.2378
Shadow Yz
27.0413
Shadow Nu
4.01915
Tcm Name2
YUAN SHU YU;JIANG GUO SHU YU
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4342.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.00084
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
9.913
Es Sum Ss O
15.999
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9783
Kappa 2 Am
5.42488
Kappa 3 Am
2.28175
Num Hdonors
1
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
11.251
Es Sum Aa Nh
0
Es Sum Aaa C
3.853
Es Sum Aas C
2.025
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
4.791
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-29.4471
Jurs Dpsa 3
48.9038
Jurs Fnsa 1
0.53263
Jurs Fnsa 2
-0.85676
Jurs Fnsa 3
-0.08587
Jurs Fpsa 1
0.46736
Jurs Fpsa 2
0.24196
Jurs Fpsa 3
0.02253
Jurs Pnsa 1
240.299
Jurs Pnsa 2
-386.527
Jurs Pnsa 3
-38.7379
Jurs Ppsa 1
210.852
Jurs Ppsa 3
10.1658
Jurs Wnsa 1
108.412
Jurs Wnsa 2
-174.382
Jurs Wnsa 3
-17.4767
Jurs Wpsa 1
95.1264
Jurs Wpsa 3
4.58633
Num Pi Bonds
0
Tcm Name En
Guinea Yam ;BIack Bryony
Admet Psa 2 D
47.605
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
1
Es Count Ss O
3
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
1
Admet Alog P98
3.355
Admet Ext Ppb
1.82976
Drug Likeness
0.745
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
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.72908
Shadow Xyfrac
0.61461
Shadow Xzfrac
0.82286
Shadow Yzfrac
0.81632
Strain Energy
39.71
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
284.105
Molecular Sasa
477.106
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6662
Shadow Ylength
9.742
Shadow Zlength
3.40028
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC
Molecular Savol
421.102
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
1.21255
Admet Solubility
-4.699
Canonical Smiles
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC
Herb Alias Names
39499-84-83,5,7-trimethoxyphenanthren-2-olC102652-Phenanthrenol, 3,5,7-trimethoxy-AC1L9D9WCHEBI:5983DTXSID80331920HY-N119742-hydroxy-3,5,7-trimethoxyphenanthrene
Minimized Energy
-2.6
Molecular Volume
221.57
Molecular Weight
284.31 g/mol
Num Macro Chains
0
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Rotatable Bonds
3
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
70.245
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.614
Admet Ext Hepatotoxic
2.53428
Admet Unknown Alog P98
0
Molecular Surface Area
294.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
47.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.147
Admet Ext Ppb Applicability#Md
10.6279
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9553
Admet Ext Ppb Applicability#Mdpvalue
0.676647
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
13.5892
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0