ITCMDBv1
IngredientID 30021

Pinobaksin

C15H12O5

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30021
Core Entity Id
36553
Source Entity Count
1
Preferred Name
Pinobaksin
Name En
Pubchem Id
73202
Smiles Canonical
C1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Formula
C15H12O5
Molecular Weight
272.2560
Inchikey
SUYJZKRQHBQNCA-LSDHHAIUSA-N
Inchi
InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1
Isomeric Smiles
C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
Cas Id
Ob Score
Mol Logp
1.7751
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.7360
Polar Surface Area
86.9900
Molecular Volume
202.3600
Alogp
1.9630

Names

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

Name
Pinobaksin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pinobanksin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pinobaksin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinobaksin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinobaksin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinobanksin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinobanksin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinobanksin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pinobaksin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pinobaksin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pinobanksin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
松科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Larix spp. (Pinaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-pinobanksin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-pinobanksin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2r,3r)-3,5,7-trihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2r,3r)-3,5,7-trihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-Trihydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-Trihydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-82-3
Role
alias
Source
HERB_v2
Preferred
No
Name
548-82-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BK3ABR33DT
Role
alias
Source
itcmdb_public
Preferred
No
Name
BK3ABR33DT
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28103
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL608410
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL608410
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinobaksin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinobaksin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinobanksin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinobanksin
Role
alias
Source
HERB_v2
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Pinobanksin松科高良姜Larix spp. (Pinaceae)Alpinia officinarum(2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one(2R,3R)-pinobanksin(2r,3r)-3,5,7-trihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one3,5,7-Trihydroxyflavanone548-82-3BK3ABR33DTCHEBI:28103CHEMBL60841017.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039989HBIN039990
Npass
NPC4152NPC74416
Tcmid
1738526753
Sym Map
SMIT26163SMIT26164
Pub Chem
73202
Tcmbank
TCMBANKIN008391TCMBANKIN038104TCMBANKIN058326
Etcm Ingredient
pinobaksin
Itcmdb Generated
ITX-INGREDIENT-38986986737BITX-INGREDIENT-A81CC272B670ITX-INGREDIENT-AC3C64478C13ITX-INGREDIENT-ACD715EBBF3DITX-INGREDIENT-F22E58FF6A4E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78418
Jx
2.02211
Jy
2.11645
Bic
0.77896
Cic
0.53774
Phi
3.11447
Sic
0.87557
Log D
1.839
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
1.963
Chi 0
14.2757
Chi 1
9.57538
Chi 2
8.90717
In Ch I
InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1
Mol Wt
272.256
Pmi X
116.93116.933
Energy
38.05
Sc 3 C
8
Sc 3 P
44
Smiles
C1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)Oc12c(O[C@]([H])(c3c([H])c([H])c([H])c([H])c3[H])[C@@]([H])(O[H])C1=O)c([H])c(O[H])c([H])c2O[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.4898
Chi 3 P
7.62272
Chi V 0
10.3543
Chi V 1
6.07543
Chi V 2
4.59625
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.84504
Mol Log P
1.775100000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
70.073
Chi 3 Ch
0
Dipole X
-0.988160.34262
Dipole Y
0.966181.33899
Dipole Z
-0.1422-0.14233
Iac Mean
1.46148
In Ch Ikey
SUYJZKRQHBQNCA-LSDHHAIUSA-N
Is Chiral
0
Suppress
0
Tcm Name
松科高良姜
Admet Bbb
-0.95
Chi V 3 C
0.55823
Chi V 3 P
3.24995
Es Sum D O
12.16
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
46.7674
Jurs Rasa
0.612960.61396
Jurs Rncg
0.18684
Jurs Rncs
6.366196.52634
Jurs Rpcg
0.24691
Jurs Rpcs
1.610181.66982
Jurs Rpsa
0.386030.38703
Jurs Sasa
429.099430.762
Jurs Tasa
263.022264.471
Jurs Tpsa
166.077166.291
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.746174.7462
Shadow Xz
38.383238.3839
Shadow Yz
25.634925.635
Shadow Nu
3.097463.09748
Tcm Name2
Larix spp. (Pinaceae)
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/pinobaksin.mol2/TCM_database/2007_3d_all/17399.mol2
Reference
1521, 3230, 3231, 3232
Chi V 3 Ch
0
Dipole Mag
1.38931.38944
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
29.257
Es Sum Ss O
5.571
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9574
Kappa 2 Am
4.80725
Kappa 3 Am
2.16121
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.094
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.024
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.628
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-324.276-324.974
Jurs Dpsa 3
73.417173.7971
Jurs Fnsa 1
0.87720.87785
Jurs Fnsa 2
-1.79236-1.79369
Jurs Fnsa 3
-0.15655-0.15669
Jurs Fpsa 1
0.122140.12279
Jurs Fpsa 2
0.098490.09901
Jurs Fpsa 3
0.014550.01463
Jurs Pnsa 1
376.687377.868
Jurs Pnsa 2
-769.666-772.077
Jurs Pnsa 3
-67.1718-67.4938
Jurs Ppsa 1
52.411252.8942
Jurs Ppsa 3
6.245336.30332
Jurs Wnsa 1
161.636162.771
Jurs Wnsa 2
-330.262-332.582
Jurs Wnsa 3
-28.8233-29.0738
Jurs Wpsa 1
22.489622.7848
Jurs Wpsa 3
2.679862.71523
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
88.677
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
3
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
-2.267
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
1.963
Admet Ext Ppb
-3.52304
Drug Likeness
0.736
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
12
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.999072.99908
Shadow Xyfrac
0.68359
Shadow Xzfrac
0.74553
Shadow Yzfrac
0.72619
Strain Energy
33.5133.59
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
272.068
Molecular Sasa
433.307
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.628212.6283
Shadow Ylength
8.658578.65863
Shadow Zlength
4.076914.07696
Level1 Name En
interior-warming medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
386.2
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.390161
Admet Solubility
-2.567
Canonical Smiles
C1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
Pinobanksin548-82-33,5,7-Trihydroxyflavanone(2R,3R)-pinobanksinBK3ABR33DT(2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one(2r,3r)-3,5,7-trihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-oneCHEMBL608410CHEBI:28103
Minimized Energy
4.464.54
Molecular Weight
272.070
Molecular Volume
202.36205.11
Molecular Weight
272.25 g/mol272.253
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.378
Admet Ext Hepatotoxic
-4.59682
Admet Unknown Alog P98
0
Molecular Surface Area
250.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.36
Admet Ext Ppb Applicability#Md
12.0599
Fda Maximum Daily Dose (Fdamdd)
0.399
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9133
Admet Ext Ppb Applicability#Mdpvalue
0.082691
Molecular Fractional Polar Surface Area
0.347
Admet Ext Hepatotoxic Applicability#Md
11.6129
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000738
Quantitative Estimate Of Drug Likeness（Qed）
0.737