ITCMDBv1
IngredientID 7974

[(6r,7s)-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] 3-methylbut-2-enoate

C24H26O7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 9Links: 12
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7974
Core Entity Id
12038
Source Entity Count
1
Preferred Name
[(6r,7s)-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] 3-methylbut-2-enoate
Name En
Pubchem Id
15521791
Smiles Canonical
CC(=CC(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C
Molecular Formula
C24H26O7
Molecular Weight
426.4650
Inchikey
SYRXQLPUGCYKFH-PKTZIBPZSA-N
Inchi
InChI=1S/C24H26O7/c1-13(2)9-20(26)29-22-16-11-15-7-8-19(25)28-17(15)12-18(16)31-24(5,6)23(22)30-21(27)10-14(3)4/h7-12,22-23H,1-6H3/t22-,23+/m1/s1
Isomeric Smiles
CC(=CC(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C
Cas Id
23027-48-7
Ob Score
48.7290
Mol Logp
4.3925
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.4070
Polar Surface Area
88.1300
Molecular Volume
349.5100
Alogp
5.0480

Names

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

Name
[(6R,7S)-8,8-Dimethyl-7-(3-Methylbut-2-Enoyloxy)-2-Oxo-6,7-Dihydropyrano[5,6-G]Chromen-6-Yl] 3-Methylbut-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(6R,7S)-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] 3-methylbut-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(6R,7S)-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] 3-methylbut-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(6r,7s)-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] 3-methylbut-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(6r,7s)-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] 3-methylbut-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
((3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano(3,2-g)chromen-4-yl) 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-6,7-diyl bis(3-methylbut-2-enoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-6,7-diyl bis(3-methylbut-2-enoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
23027-48-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
23027-48-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylbut-2-enoic acid [(6R,7S)-2-keto-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-6,7-dihydropyrano[5,6-g]chromen-6-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbut-2-enoic acid [(6R,7S)-8,8-dimethyl-7-(3-methyl-1-oxobut-2-enoxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
Decursidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decursidin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16115218
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16115218
Role
alias
Source
HERB_v2
Preferred
No
Name
XD163786
Role
alias
Source
HERB_v2
Preferred
No
Name
XD163786
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
decursidin
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

((3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano(3,2-g)chromen-4-yl) 3-methylbut-2-enoate(6R,7S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-6,7-diyl bis(3-methylbut-2-enoate)23027-48-73-methylbut-2-enoic acid [(6R,7S)-2-keto-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-6,7-dihydropyrano[5,6-g]chromen-6-yl] ester3-methylbut-2-enoic acid [(6R,7S)-8,8-dimethyl-7-(3-methyl-1-oxobut-2-enoxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] esterDecursidinSCHEMBL16115218XD163786[(3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] 3-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
23027-48-7
Herb
HBIN012782HBIN022937
Npass
NPC294707
Tcmid
23595
Tcmsp
MOL013177
Sym Map
SMIT01818SMIT13867
Tcm Id
512022336
Pub Chem
15521791
Tcmbank
TCMBANKIN032299TCMBANKIN045816
Etcm Ingredient
[(6R,7S)-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] 3-methylbut-2-enoatedecursidin
Itcmdb Generated
ITX-INGREDIENT-FE37416DBE54ITX-INGREDIENT-B3F0A794AD0A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.56646
Jx
2.00161
Jy
2.11634
Bic
0.66139
Cic
1.38772
Phi
6.52063
Sic
0.71988
Log D
5.048
Sc 0
31
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
5.048
Chi 0
22.9219
Chi 1
14.4572
Chi 2
14.7376
In Ch I
InChI=1S/C24H26O7/c1-13(2)9-20(26)29-22-16-11-15-7-8-19(25)28-17(15)12-18(16)31-24(5,6)23(22)30-21(27)10-14(3)4/h7-12,22-23H,1-6H3/t22-,23+/m1/s1
Mol Wt
426.4650000000003
Pmi X
317.155
Cas Id
23027-48-7
Energy
39.01
Sc 3 C
15
Sc 3 P
60
Smiles
CC(=CC(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C
Zagreb
164
37 Flag
37
Chi 3 C
3.62301
Chi 3 P
10.1252
Chi V 0
18.4765
Chi V 1
9.93929
Chi V 2
8.54615
C Count
24
Kappa 1
25.6198
Kappa 2
10.5081
Kappa 3
6.53333
Mol Log P
4.392500000000005
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
115.281
Chi 3 Ch
0
Dipole X
0.30878
Dipole Y
4.52727
Dipole Z
-0.20003
Iac Mean
1.41355
In Ch Ikey
SYRXQLPUGCYKFH-PKTZIBPZSA-N
Is Chiral
0
Ob Score
48.72948.7292806248.729281
Suppress
0
Chi V 3 C
1.87079
Chi V 3 P
4.69073
Es Sum D O
36.538
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
7
Hbd Count
0
Iac Total
80.5727
Jurs Rasa
0.77485
Jurs Rncg
0.13638
Jurs Rncs
1.25669
Jurs Rpcg
0.201
Jurs Rpcs
1.89332
Jurs Rpsa
0.22514
Jurs Sasa
634.634
Jurs Tasa
491.747
Jurs Tpsa
142.887
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
114.335
Shadow Xz
66.55
Shadow Yz
48.2593
Shadow Nu
2.77365
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/前胡/Peucedanum decursivum/Structure/decursidin.mol2
Chi V 3 Ch
0
Dipole Mag
4.5422
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
22.848
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.9637
Kappa 2 Am
8.80258
Kappa 3 Am
5.31794
Num Hdonors
0
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.3
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.873
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.658
Es Sum Dss C
-0.048
Es Sum S Ch3
10.61
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-343.837
Jurs Dpsa 3
57.7396
Jurs Fnsa 1
0.77089
Jurs Fnsa 2
-1.90418
Jurs Fnsa 3
-0.07755
Jurs Fpsa 1
0.2291
Jurs Fpsa 2
0.33106
Jurs Fpsa 3
0.01343
Jurs Pnsa 1
489.236
Jurs Pnsa 2
-1208.45
Jurs Pnsa 3
-49.2114
Jurs Ppsa 1
145.399
Jurs Ppsa 3
8.5282
Jurs Wnsa 1
310.486
Jurs Wnsa 2
-766.926
Jurs Wnsa 3
-31.2313
Jurs Wpsa 1
92.2751
Jurs Wpsa 3
5.41229
Num Pi Bonds
0
Admet Psa 2 D
87.622
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.835
Es Sum Sss Nh
0
Es Sum Ssss C
-1.031
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
5.048
Admet Ext Ppb
0.515535
Drug Likeness
0.407
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
4
Es Count Dss C
5
Es Count S Ch3
6
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
7
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
16
Organic Count
31
Rad Of Gyration
4.3305
Shadow Xyfrac
0.51559
Shadow Xzfrac
0.57239
Shadow Yzfrac
0.60361
Strain Energy
28.24
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
426.168
Molecular Sasa
637.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9578
Shadow Ylength
12.3486
Shadow Zlength
6.47443
Admet Bbb Level
4
Isomeric Smiles
CC(=CC(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C
Molecular Savol
560.015
Molecule Weight
426.5
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.5116
Admet Solubility
-6.179
Canonical Smiles
CC(=CC(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C
Herb Alias Names
Decursidin23027-48-7[(3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] 3-methylbut-2-enoate((3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano(3,2-g)chromen-4-yl) 3-methylbut-2-enoateSCHEMBL16115218XD163786(6R,7S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-6,7-diyl bis(3-methylbut-2-enoate)
Minimized Energy
10.77
Molecular Weight
426.170
Molecular Volume
349.51
Molecular Weight
426.46
Molecule Formula
C24H26O7
Num Macro Chains
0
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
121.292
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.797
Admet Ext Hepatotoxic
-1.09647
Admet Unknown Alog P98
0
Molecular Surface Area
449.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
88.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
11.8144
Fda Maximum Daily Dose (Fdamdd)
0.965
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.4396
Admet Ext Ppb Applicability#Mdpvalue
0.14021
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
13.9422
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.407