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Herb: 7Ingredient: 1Reference: 8Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10501
- Core Entity Id
- 14833
- Source Entity Count
- 1
- Preferred Name
- Alpinetin
- Name En
- Pubchem Id
- 154279
- Smiles Canonical
- COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O
- Molecular Formula
- C16H14O4
- Molecular Weight
- 270.2840
- Inchikey
- QQQCWVDPMPFUGF-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O
- Cas Id
- 36052-37-6
- Ob Score
- Mol Logp
- 3.1073
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9110
- Polar Surface Area
- 55.7600
- Molecular Volume
- 215.0600
- Alogp
- 2.8410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpinetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpinetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpinetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpinetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-alpinetin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-alpinetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-7-Hydroxy-5-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-Hydroxy-5-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
36052-37-6
Role
alias
Source
HERB_v2
Preferred
No
Name
36052-37-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-Methylpinocembrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Methylpinocembrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Alpinetin, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Alpinetin, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SX3EL59QD8
Role
alias
Source
HERB_v2
Preferred
No
Name
SX3EL59QD8
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpinetin
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-7-Hydroxy-5-Methoxy-2-Phenylchroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-7-hydroxy-5-methoxy-2-phenylchroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-7-hydroxy-5-methoxy-2-phenylchroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-7-hydroxy-5-methoxy-2-phenyl-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-7-hydroxy-5-methoxy-2-phenyl-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11128429
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00338038
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-alpinetin(2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one(S)-7-Hydroxy-5-methoxyflavanone36052-37-64H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-5-O-MethylpinocembrinAlpinetin, (S)-SX3EL59QD8(2R)-7-Hydroxy-5-Methoxy-2-Phenylchroman-4-One(2R)-7-hydroxy-5-methoxy-2-phenyl-4-chromanone(2R)-7-hydroxy-5-methoxy-2-phenyl-chroman-4-oneSCHEMBL11128429ZINC00338038
Cross References
Trusted external identifiers retained for this final record.
Cas
36052-37-61090-65-9
Hit
C0717
Herb
HBIN015751HBIN006535
Npass
NPC265871NPC108860
Tcmid
985
Tcmsp
MOL000228
Sym Map
SMIT22304SMIT02873
Tcm Id
10048100496854
Pub Chem
1542794053302821279
Tcmbank
TCMBANKIN036819TCMBANKIN017889
Itcmdb Generated
ITX-INGREDIENT-83F366648B9D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68418
Jx
1.96372
Jy
2.05355
Bic
0.75837
Cic
0.63774
Phi
3.35858
Sic
0.85243
Log D
2.826
Sc 0
20
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
2.841
Chi 0
14.1125
Chi 1
9.68587
Chi 2
8.68919
In Ch I
InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1
Mol Wt
270.284
Pmi X
103.392
Cas Id
36052-37-6
Energy
36.29
Sc 3 C
7
Sc 3 P
42
Smiles
COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O
Zagreb
106
37 Flag
37
Chi 3 C
1.30215
Chi 3 P
7.27686
Chi V 0
10.9979
Chi V 1
6.34579
Chi V 2
4.66564
C Count
16
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.12244
Mol Log P
3.107300000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
73.504
Chi 3 Ch
0
Dipole X
-2.77125
Dipole Y
0.79363
Dipole Z
0.25691
Iac Mean
1.40208
In Ch Ikey
QQQCWVDPMPFUGF-ZDUSSCGKSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.162
Chi V 3 C
0.50661
Chi V 3 P
3.36087
Es Sum D O
12.318
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
47.6708
Jurs Rasa
0.75845
Jurs Rncg
0.21754
Jurs Rncs
11.3746
Jurs Rpcg
0.24772
Jurs Rpcs
1.73509
Jurs Rpsa
0.24154
Jurs Sasa
443.592
Jurs Tasa
336.446
Jurs Tpsa
107.146
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.6646
Shadow Xz
42.0145
Shadow Yz
25.9983
Shadow Nu
3.4418
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/16.化湿药(9-9)/草豆蔻/3D/Alpinetin.mol2
Chi V 3 Ch
0
Dipole Mag
2.89407
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
9.671
Es Sum Ss O
10.994
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9955
Kappa 2 Am
5.16884
Kappa 3 Am
2.3966
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
1
Es Count T N
0
Es Sum Aa Ch
12.43
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.066
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.045
Es Sum S Ch3
1.463
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.744
Jurs Dpsa 3
53.3454
Jurs Fnsa 1
0.70598
Jurs Fnsa 2
-1.17067
Jurs Fnsa 3
-0.10203
Jurs Fpsa 1
0.29401
Jurs Fpsa 2
0.20251
Jurs Fpsa 3
0.01823
Jurs Pnsa 1
313.168
Jurs Pnsa 2
-519.296
Jurs Pnsa 3
-45.2587
Jurs Ppsa 1
130.424
Jurs Ppsa 3
8.08675
Jurs Wnsa 1
138.919
Jurs Wnsa 2
-230.356
Jurs Wnsa 3
-20.0764
Jurs Wpsa 1
57.8551
Jurs Wpsa 3
3.58722
Num Pi Bonds
0
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.262
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.331
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
2.841
Admet Ext Ppb
-0.305939
Drug Likeness
0.911
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
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.67148
Shadow Xyfrac
0.62285
Shadow Xzfrac
0.75918
Shadow Yzfrac
0.72698
Strain Energy
35.14
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
270.089
Molecular Sasa
454.63
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8013
Shadow Ylength
8.9184
Shadow Zlength
4.0099
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O
Molecular Savol
402.617
Molecule Weight
270.3
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
4.08249
Admet Solubility
-3.778
Canonical Smiles
COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O
Herb Alias Names
36052-37-6(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one(-)-alpinetin(S)-7-Hydroxy-5-methoxyflavanone5-O-MethylpinocembrinAlpinetin, (S)-4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-(2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-oneSX3EL59QD8
Minimized Energy
1.15
Molecular Volume
215.06
Molecular Weight
270.28
Num Macro Chains
0
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.178
Admet Ext Hepatotoxic
-4.62676
Admet Unknown Alog P98
0
Molecular Surface Area
263.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.2
Admet Ext Ppb Applicability#Md
10.171
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3212
Admet Ext Ppb Applicability#Mdpvalue
0.858645
Molecular Fractional Polar Surface Area
0.211
Admet Ext Hepatotoxic Applicability#Md
11.5748
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000141
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000851