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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28115
- Core Entity Id
- 34436
- Source Entity Count
- 1
- Preferred Name
- O-acetylcolumbianetin
- Name En
- Pubchem Id
- 161409
- Smiles Canonical
- CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Molecular Formula
- C16H16O5
- Molecular Weight
- 288.2990
- Inchikey
- IQTTZQQJJBEAIM-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Cas Id
- 23180-65-6
- Ob Score
- 60.0370
- Mol Logp
- 2.4382
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6270
- Polar Surface Area
- 61.8300
- Molecular Volume
- 227.7500
- Alogp
- 2.4080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Acetyl-Columbianetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-acetylcolumbianetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-acetylcolumbianetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8S)-O-acetylcolumbianetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S)-O-acetylcolumbianetin
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S)-columbianetin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S)-columbianetin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
23180-65-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
23180-65-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132626
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132626
Role
alias
Source
HERB_v2
Preferred
No
Name
Columbianetin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Columbianetin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90177755
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90177755
Role
alias
Source
HERB_v2
Preferred
No
Name
Columbianetin Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
columbianetin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica pubescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Doubleteeth Pubescent Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
O-Acetylcolumbianetin;o-acetyl-columbianetin;columbianetin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
180C656
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(8S)-2-OXO-8H,9H-FURO[2,3-H]CHROMEN-8-YL]PROPAN-2-YL ACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]propan-2-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]propan-2-yl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(8s)-2-oxo-8,9-dihydro-2h-furo[2,3-h]chromen-8-yl]propan-2-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-(acetyloxy)-1-methylethyl)-8,9-dihydro-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one,8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (8S)-
Role
alias
Source
TCMBank
Preferred
No
Name
8077AH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4PDJ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6BDX
Role
alias
Source
TCMBank
Preferred
No
Name
ACM23180656
Role
alias
Source
TCMBank
Preferred
No
Name
AK608209
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015896724
Role
alias
Source
TCMBank
Preferred
No
Name
BG00998239
Role
alias
Source
TCMBank
Preferred
No
Name
COLUMBIANETINACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4F1041
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624032
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0184
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-020-005-952
Role
alias
Source
TCMBank
Preferred
No
Name
O-Acetylcolumbianetin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12247775
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC05166472
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5166472
Role
alias
Source
TCMBank
Preferred
No
Name
[1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]ethyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [1-[(8S)-2-keto-8,9-dihydrofuro[5,4-h]chromen-8-yl]-1-methyl-ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
O-Acetyl-Columbianetin(8S)-O-acetylcolumbianetin(8S)-columbianetin acetate(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl acetate2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate23180-65-6CHEBI:132626Columbianetin acetateDTXSID90177755独活Angelica pubescens15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinalDU HUODoubleteeth Pubescent AngelicaO-Acetylcolumbianetin;o-acetyl-columbianetin;columbianetin acetate180C6562-[(8S)-2-OXO-8H,9H-FURO[2,3-H]CHROMEN-8-YL]PROPAN-2-YL ACETATE2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl acetate2-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]propan-2-yl acetate2-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]propan-2-yl ethanoate2-[(8s)-2-oxo-8,9-dihydro-2h-furo[2,3-h]chromen-8-yl]propan-2-yl acetate2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-(acetyloxy)-1-methylethyl)-8,9-dihydro-, (S)-2H-Furo[2,3-h]-1-benzopyran-2-one,8-[1-(acetyloxy)-1-methylethyl]-8,9-dihydro-, (8S)-8077AHAC1L4PDJAC1Q6BDXACM23180656AK608209AKOS015896724BG00998239COLUMBIANETINACETATECTK4F1041FT-0624032I07-0184MolPort-020-005-952SCHEMBL12247775ZINC05166472ZINC5166472[1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]ethyl] acetateacetic acid [1-[(8S)-2-keto-8,9-dihydrofuro[5,4-h]chromen-8-yl]-1-methyl-ethyl] esteracetic acid [1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]ethyl] ester
Cross References
Trusted external identifiers retained for this final record.
Cas
23180-65-6
Herb
HBIN037624HBIN021297HBIN037625
Npass
NPC296115
Tcmid
23310402313937
Tcmsp
MOL003608
Sym Map
SMIT01699SMIT05654SMIT14736
Tcm Id
1726621812107721078
Pub Chem
161409
Tcmbank
TCMBANKIN025577TCMBANKIN051816TCMBANKIN058973
Etcm Ingredient
Columbianetin acetate
Itcmdb Generated
ITX-INGREDIENT-92D94E637310ITX-INGREDIENT-BC36F7EDA8ACITX-INGREDIENT-9C4EB3DD244B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
1.84086
Jy
1.94253
Bic
0.7399
Cic
0.79785
Phi
3.27983
Sic
0.81835
Log D
2.408
Sc 0
21
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
2.408
Chi 0
15.1983
Chi 1
9.86501
Chi 2
10.0983
In Ch I
InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
Mol Wt
288.299
Pmi X
113.428
Cas Id
23180-65-6
Energy
38.05
Sc 3 C
11
Sc 3 P
45
Smiles
O(C(C([H])([H])[H])=O)C([C@]([H])(C([H])([H])c(c(OC1=O)c2C([H])=C1[H])c3c([H])c2[H])O3)(C([H])([H])[H])C([H])([H])[H]
Zagreb
116
37 Flag
37
Chi 3 C
2.49723
Chi 3 P
7.55744
Chi V 0
12.1351
Chi V 1
6.78641
Chi V 2
5.72274
C Count
16
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
3.2
Mol Log P
2.4382
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.565
Chi 3 Ch
0
Dipole X
0.14323
Dipole Y
1.78359
Dipole Z
-0.99157
Iac Mean
1.43621
In Ch Ikey
IQTTZQQJJBEAIM-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
60.037
Suppress
0
Tcm Name
独活
Admet Bbb
-0.381
Chi V 3 C
1.22495
Chi V 3 P
3.69052
Es Sum D O
22.638
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
5
Hbd Count
0
Iac Total
53.1401
Jurs Rasa
0.71225
Jurs Rncg
0.20673
Jurs Rncs
2.4366
Jurs Rpcg
0.29359
Jurs Rpcs
2.90734
Jurs Rpsa
0.28774
Jurs Sasa
460.158
Jurs Tasa
327.751
Jurs Tpsa
132.407
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
75.8932
Shadow Xz
48.3661
Shadow Yz
32.1352
Shadow Nu
2.4295
Tcm Name2
DU HUO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/独活/structure/3D/columbianetin acetate.mol2
Reference
2, 6, 1589, 1592, 5255, 5508
Chi V 3 Ch
0
Dipole Mag
2.0457
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
0
Es Sum Ss O
16.516
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1314
Kappa 2 Am
4.87402
Kappa 3 Am
2.55261
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.694
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.904
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.121
Es Sum Dss C
-0.742
Es Sum S Ch3
4.99
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-128.784
Jurs Dpsa 3
47.422
Jurs Fnsa 1
0.63993
Jurs Fnsa 2
-1.04971
Jurs Fnsa 3
-0.08493
Jurs Fpsa 1
0.36006
Jurs Fpsa 2
0.35622
Jurs Fpsa 3
0.01813
Jurs Pnsa 1
294.471
Jurs Pnsa 2
-483.031
Jurs Pnsa 3
-39.0789
Jurs Ppsa 1
165.687
Jurs Ppsa 3
8.34305
Jurs Wnsa 1
135.503
Jurs Wnsa 2
-222.27
Jurs Wnsa 3
-17.9825
Jurs Wpsa 1
76.2422
Jurs Wpsa 3
3.83912
Num Pi Bonds
0
Tcm Name En
Angelica pubescens
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
61.391
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.527
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.313
Es Sum Sss Nh
0
Es Sum Ssss C
-0.758
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.409
Admet Ext Ppb
-1.64926
Drug Likeness
0.627
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
3.2889
Shadow Xyfrac
0.63725
Shadow Xzfrac
0.65231
Shadow Yzfrac
0.65555
Strain Energy
22.7
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
288.1
Molecular Sasa
459.573
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4215
Shadow Ylength
8.87334
Shadow Zlength
5.52439
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Molecular Savol
405.519
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.77402
Admet Solubility
-3.893
Canonical Smiles
CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Herb Alias Names
Columbianetin acetate23180-65-6(+)-Columbianetin acetate2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate(8S)-columbianetin acetate(8S)-O-acetylcolumbianetinCHEBI:132626DTXSID90177755(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl acetate
Minimized Energy
15.35
Molecular Weight
288.100
Molecular Volume
227.75
Molecular Weight
288.295
Molecule Formula
C16H16O5
Num Macro Chains
0
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.592
Admet Ext Hepatotoxic
-4.67995
Admet Unknown Alog P98
0
Molecular Surface Area
288.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
13.4614
Fda Maximum Daily Dose (Fdamdd)
0.271
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2871
Admet Ext Ppb Applicability#Mdpvalue
0.001025
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
13.2433
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000153
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.627