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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8997
- Core Entity Id
- 13167
- Source Entity Count
- 1
- Preferred Name
- Apterin
- Name En
- Pubchem Id
- 11817856
- Smiles Canonical
- CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O
- Molecular Formula
- C14H14O5
- Molecular Weight
- 262.2610
- Inchikey
- ALEQYOXVXJKFOM-KTZZUYPUSA-N
- Inchi
- InChI=1S/C14H14O5/c1-14(2,17)13-11(16)10-8(18-13)5-3-7-4-6-9(15)19-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1
- Isomeric Smiles
- CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O
- Cas Id
- 53947-89-0
- Ob Score
- 10.2679
- Mol Logp
- -0.8175
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3930
- Polar Surface Area
- 155.1400
- Molecular Volume
- 322.7600
- Alogp
- -0.5490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(8S,9R)-9-Hydroxy-8-(2-Hydroxypropan-2-Yl)-8,9-Dihydrofuro[2,3-H]Chromen-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Apterin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(8S,9R)-9-Hydroxy-8-(2-Hydroxypropan-2-Yl)-8,9-Dihydrofuro[2,3-H]Chromen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8s,9r)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8s,9r)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apterin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apterin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apterin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Apterin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
apterin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
汤姆逊独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TANG MU XUN DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thomson Cowparsnip*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(8S,9R)-8,9-Dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S,9R)-8,9-Dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,9R)-9-hydroxy-8-(1-hydroxy-1-methylethyl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
53947-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
53947-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
62624-87-7
Role
alias
Source
HERB_v2
Preferred
No
Name
62624-87-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949126
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949126
Role
alias
Source
HERB_v2
Preferred
No
Name
CF4M586F5K
Role
alias
Source
itcmdb_public
Preferred
No
Name
CF4M586F5K
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176055
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176055
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-71003
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-71003
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-344805
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-344805
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001336812
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001336812
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10726668
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10726668
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8143
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8143
Role
alias
Source
HERB_v2
Preferred
No
Name
Vaginidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vaginidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
XA163810
Role
alias
Source
HERB_v2
Preferred
No
Name
XA163810
Role
alias
Source
itcmdb_public
Preferred
No
Name
XV163680
Role
alias
Source
HERB_v2
Preferred
No
Name
XV163680
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8S,9R)-9-Hydroxy-8-(2-Hydroxypropan-2-Yl)-8,9-Dihydrofuro[2,3-H]Chromen-2-One汤姆逊独活TANG MU XUN DU HUOThomson Cowparsnip*(8S,9R)-8,9-Dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one(8S,9R)-9-hydroxy-8-(1-hydroxy-1-methylethyl)-8,9-dihydrofuro[2,3-h]chromen-2-one(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-2-one(8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one53947-89-062624-87-7AKOS032949126CF4M586F5KCHEBI:176055DA-71003DB-344805DTXSID001336812DTXSID10726668FS-8143VaginidiolXA163810XV163680
Cross References
Trusted external identifiers retained for this final record.
Cas
53947-89-0
Herb
HBIN013900HBIN016531
Npass
NPC183054
Tcmid
1536
Tcmsp
MOL013075MOL013076
Sym Map
SMIT13773SMIT13774
Pub Chem
1181785657459455
Tcmbank
TCMBANKIN020798TCMBANKIN039505
Etcm Ingredient
(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-oneapterin
Itcmdb Generated
ITX-INGREDIENT-1853F9659ED5ITX-INGREDIENT-3F8FC4CC93CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.14839
Jx
1.49078
Jy
1.59616
Bic
0.79048
Cic
0.75849
Phi
5.55596
Sic
0.84542
Log D
-0.549
Sc 0
30
Sc 1
33
Sc 2
51
Type
Other ingredients
Alog P
-0.549
Chi 0
21.7922
Chi 1
14.1351
Chi 2
13.8924
In Ch I
InChI=1S/C14H14O5/c1-14(2,17)13-11(16)10-8(18-13)5-3-7-4-6-9(15)19-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1
Mol Wt
262.261424.4020000000001
Pmi X
272.222
Cas Id
53947-89-0
Energy
53.54
Sc 3 C
16
Sc 3 P
71
Zagreb
168
37 Flag
37
Chi 3 C
3.14066
Chi 3 P
12.1235
Chi V 0
16.3353
Chi V 1
9.53608
Chi V 2
8.05202
C Count
20
Kappa 1
23.168
Kappa 2
8.74125
Kappa 3
4.19916
Mol Log P
-0.81749999999999991.3583
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.035
Chi 3 Ch
0
Dipole X
10.8167
Dipole Y
3.54921
Dipole Z
2.08754
Iac Mean
1.50124
In Ch Ikey
ALEQYOXVXJKFOM-KTZZUYPUSA-NDQISGWRLCDLKJI-YPMHNXCESA-N
Is Chiral
0
Ob Score
10.26786110.2678614510.26837.29837.2983826437.298383
Suppress
0
Tcm Name
汤姆逊独活
Chi V 3 C
1.59462
Chi V 3 P
5.57817
Es Sum D O
11.661
Es Sum T N
0
E Adj Equ
488.507
E Adj Mag
680.587
Hba Count
5
Hbd Count
5
Iac Total
81.067
Jurs Rasa
0.51697
Jurs Rncg
0.10679
Jurs Rncs
5.12643
Jurs Rpcg
0.18153
Jurs Rpcs
1.84149
Jurs Rpsa
0.48302
Jurs Sasa
592.864
Jurs Tasa
306.497
Jurs Tpsa
286.367
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
105.703
Shadow Xz
59.3845
Shadow Yz
39.0959
Shadow Nu
2.88699
Tcm Name2
TANG MU XUN DU HUO
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2007_3d_all/01536.mol2
Reference
660, 1521, 4454
Chi V 3 Ch
0
Dipole Mag
11.5739
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
50.432
Es Sum Ss O
22.368
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.5001
Kappa 2 Am
7.75247
Kappa 3 Am
3.63441
Num Hdonors
25
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.335
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.447
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.858
Es Sum Dss C
-0.567
Es Sum S Ch3
3.179
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.168
Jurs Dpsa 3
117.8
Jurs Fnsa 1
0.7523
Jurs Fnsa 2
-2.77225
Jurs Fnsa 3
-0.17612
Jurs Fpsa 1
0.24769
Jurs Fpsa 2
0.39631
Jurs Fpsa 3
0.02257
Jurs Pnsa 1
446.016
Jurs Pnsa 2
-1643.56
Jurs Pnsa 3
-104.415
Jurs Ppsa 1
146.848
Jurs Ppsa 3
13.3857
Jurs Wnsa 1
264.426
Jurs Wnsa 2
-974.41
Jurs Wnsa 3
-61.9036
Jurs Wpsa 1
87.0608
Jurs Wpsa 3
7.93586
Num Pi Bonds
0
Tcm Name En
Thomson Cowparsnip*
Admet Psa 2 D
157.098
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
5
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.593
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.439
Es Sum Sss Nh
0
Es Sum Ssss C
-1.271
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-0.549
Admet Ext Ppb
-16.3311
Drug Likeness
0.3930.758
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
1
Es Count S Ch3
2
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
105
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
21
Organic Count
30
Rad Of Gyration
4.2232
Shadow Xyfrac
0.64577
Shadow Xzfrac
0.66798
Shadow Yzfrac
0.68956
Strain Energy
30.13
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
424.137
Molecular Sasa
577.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0205
Shadow Ylength
10.2172
Shadow Zlength
5.54917
Admet Bbb Level
4
Isomeric Smiles
CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OCC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
506.11
Molecule Weight
262.28424.44
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.48239
Admet Solubility
-1.996
Canonical Smiles
CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OCC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Vaginidiol62624-87-7(8S,9R)-8,9-Dihydro-9-hydroxy-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-2-oneCF4M586F5KDTXSID001336812XV163680DB-344805(8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Minimized Energy
23.41
Molecular Weight
262.080424.140
Molecular Volume
322.76
Molecular Weight
424.399424.4
Num Macro Chains
0
Molecular Formula
C14H14O5C20H24O10
Molecular Formula
C20H24O10
Molecular Formula
C14H14O5C20H24O10
Num Rotatable Bonds
14
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.209
Admet Ext Hepatotoxic
-8.44838
Admet Unknown Alog P98
0
Molecular Surface Area
397.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
155.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.424
Admet Ext Ppb Applicability#Md
13.0896
Fda Maximum Daily Dose (Fdamdd)
0.0060.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.1403
Admet Ext Ppb Applicability#Mdpvalue
0.00411
Molecular Fractional Polar Surface Area
0.39
Admet Ext Hepatotoxic Applicability#Md
12.7714
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
5e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.3930.758