ITCMDBv1
IngredientID 1636

2-benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman

C18H18O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1636
Core Entity Id
5009
Source Entity Count
1
Preferred Name
2-benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman
Name En
Pubchem Id
636811
Smiles Canonical
COC1=CC2=C(CCC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
Molecular Formula
C18H18O5
Molecular Weight
314.3370
Inchikey
NNIHTBLNMJICQR-AWEZNQCLSA-N
Inchi
InChI=1S/C18H18O5/c1-19-12-8-16(20-2)13-4-6-14(23-17(13)9-12)11-3-5-15-18(7-11)22-10-21-15/h3,5,7-9,14H,4,6,10H2,1-2H3/t14-/m0/s1
Isomeric Smiles
COC1=CC2=C(CC[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
Cas Id
Ob Score
57.6750
Mol Logp
3.4988
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.8670
Polar Surface Area
46.1500
Molecular Volume
248.3300
Alogp
3.6910

Names

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

Name
2-Benzo[1,3]Dioxol-5-Yl-5,7-Dimethoxy-Chroman
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-chroman
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3',4'-Methylenedioxy-5,7-dimethoxyflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3',4'-Methylenedioxy-5,7-dimethoxyflavan
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3',4'-Methylenedioxy-5,7-dimethoxyflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3',4'-Methylenedioxy-5,7-dimethoxyflavane
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromane
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromane
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-benzopyran, 2-(1,3-benzodioxol-5-yl)-3,4-dihydro-5,7-dimethoxy-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-benzopyran, 2-(1,3-benzodioxol-5-yl)-3,4-dihydro-5,7-dimethoxy-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-benzopyran, 2-(1,3-benzodioxol-5-yl)-3,4-dihydro-5,7-dimethoxy-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C18H18O5/c1-19-12-8-16(20-2)13-4-6-14(23-17(13)9-12)11-3-5-15-18(7-11)22-10-21-15/h3,5,7-9,14H,4,6,10H2,1-2H3/t14-/m0/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C18H18O5/c1-19-12-8-16(20-2)13-4-6-14(23-17(13)9-12)11-3-5-15-18(7-11)22-10-21-15/h3,5,7-9,14H,4,6,10H2,1-2H3/t14-/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C18H18O5/c1-19-12-8-16(20-2)13-4-6-14(23-17(13)9-12)11-3-5-15-18(7-11)22-10-21-15/h3,5,7-9,14H,4,6,10H2,1-2H3/t14-/m0/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-30,40-methylenedioxy-5,7-dimethoxyflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-30,40-methylenedioxy-5,7-dimethoxyflavan
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-chroman(2S)-3',4'-Methylenedioxy-5,7-dimethoxyflavan(2S)-3',4'-Methylenedioxy-5,7-dimethoxyflavane2-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromane2H-1-benzopyran, 2-(1,3-benzodioxol-5-yl)-3,4-dihydro-5,7-dimethoxy-, (2S)-InChI=1/C18H18O5/c1-19-12-8-16(20-2)13-4-6-14(23-17(13)9-12)11-3-5-15-18(7-11)22-10-21-15/h3,5,7-9,14H,4,6,10H2,1-2H3/t14-/m0/s(2S)-30,40-methylenedioxy-5,7-dimethoxyflavan

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005351
Npass
NPC159595
Tcmid
14355
Tcmsp
MOL006425
Sym Map
SMIT08041SMIT16608
Pub Chem
636811
Tcmbank
TCMBANKIN009142TCMBANKIN032271
Etcm Ingredient
2-Benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman(2s)-30,40-methylenedioxy-5,7-dimethoxyflavan
Itcmdb Generated
ITX-INGREDIENT-D361AD573111ITX-INGREDIENT-21E056BF7075ITX-INGREDIENT-F177387A229A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50139
Jx
1.58543
Jy
1.67758
Bic
0.70027
Cic
1.02216
Phi
3.88446
Sic
0.77403
Log D
3.691
Sc 0
23
Sc 1
26
Sc 2
37
Type
Other ingredients
Alog P
3.691
Chi 0
15.8112
Chi 1
11.2795
Chi 2
9.93526
In Ch I
InChI=1S/C18H18O5/c1-19-12-8-16(20-2)13-4-6-14(23-17(13)9-12)11-3-5-15-18(7-11)22-10-21-15/h3,5,7-9,14H,4,6,10H2,1-2H3/t14-/m0/s1
Mol Wt
314.337
Pmi X
99.6927
Energy
49.98
Sc 3 C
8
Sc 3 P
52
Smiles
COC1=CC2=C(CCC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
Zagreb
126
37 Flag
37
Chi 3 C
1.3402
Chi 3 P
9.05808
Chi V 0
13.1267
Chi V 1
7.59338
Chi V 2
5.56421
C Count
18
Kappa 1
16.4674
Kappa 2
7.08692
Kappa 3
3.25443
Mol Log P
3.498800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
83.407
Chi 3 Ch
0
Dipole X
0.22331
Dipole Y
3.2989
Dipole Z
-0.13316
Iac Mean
1.41299
In Ch Ikey
NNIHTBLNMJICQR-AWEZNQCLSA-N
Is Chiral
0
Ob Score
57.67557.67531857.6753183
Suppress
0
Tcm Name
谷精草
Admet Bbb
0.28
Chi V 3 C
0.57169
Chi V 3 P
4.29134
Es Sum D O
0
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
5
Hbd Count
0
Iac Total
57.9327
Jurs Rasa
0.79992
Jurs Rncg
0.19096
Jurs Rncs
4.41959
Jurs Rpcg
0.19584
Jurs Rpcs
9.74439
Jurs Rpsa
0.20007
Jurs Sasa
496.984
Jurs Tasa
397.552
Jurs Tpsa
99.4316
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
87.4289
Shadow Xz
50.0717
Shadow Yz
24.3272
Shadow Nu
3.84814
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/谷精草/structure/(2S)-30,40-methylenedioxy-5,7-dimethoxyflavan.mol2
Chi V 3 Ch
0
Dipole Mag
3.30913
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
27.81
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8085
Kappa 2 Am
6.03321
Kappa 3 Am
2.66784
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.762
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.089
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
Es Sum S Ch3
3.303
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-52.5756
Jurs Dpsa 3
54.0638
Jurs Fnsa 1
0.55289
Jurs Fnsa 2
-1.01076
Jurs Fnsa 3
-0.07415
Jurs Fpsa 1
0.4471
Jurs Fpsa 2
0.36204
Jurs Fpsa 3
0.03463
Jurs Pnsa 1
274.78
Jurs Pnsa 2
-502.33
Jurs Pnsa 3
-36.8497
Jurs Ppsa 1
222.204
Jurs Ppsa 3
17.2142
Jurs Wnsa 1
136.561
Jurs Wnsa 2
-249.65
Jurs Wnsa 3
-18.3137
Jurs Wpsa 1
110.432
Jurs Wpsa 3
8.55515
Num Pi Bonds
0
Tcm Name En
Eriocaulon buergerianum
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
44.65
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.054
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.02
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.692
Admet Ext Ppb
5.75163
Drug Likeness
0.867
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
21
Organic Count
23
Rad Of Gyration
3.14451
Shadow Xyfrac
0.66817
Shadow Xzfrac
0.73838
Shadow Yzfrac
0.71544
Strain Energy
38.14
Es Count Ss Ch2
3
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
314.115
Molecular Sasa
514.071
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.154
Shadow Ylength
8.10004
Shadow Zlength
4.19785
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=CC2=C(CC[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
Molecular Savol
451.185
Molecule Weight
314.36
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
2.53229
Admet Solubility
-5.09
Canonical Smiles
COC1=CC2=C(CCC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
Herb Alias Names
(2S)-3',4'-Methylenedioxy-5,7-dimethoxyflavan2-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromane2H-1-benzopyran, 2-(1,3-benzodioxol-5-yl)-3,4-dihydro-5,7-dimethoxy-, (2S)-InChI=1/C18H18O5/c1-19-12-8-16(20-2)13-4-6-14(23-17(13)9-12)11-3-5-15-18(7-11)22-10-21-15/h3,5,7-9,14H,4,6,10H2,1-2H3/t14-/m0/s
Minimized Energy
11.84
Molecular Weight
314.120
Molecular Volume
248.33
Molecular Weight
314.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
46.8049
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.847
Admet Ext Hepatotoxic
0.952939
Admet Unknown Alog P98
0
Molecular Surface Area
306.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
46.15
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.091
Admet Ext Ppb Applicability#Md
8.25112
Fda Maximum Daily Dose (Fdamdd)
0.871
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.52022
Admet Ext Ppb Applicability#Mdpvalue
0.999936
Molecular Fractional Polar Surface Area
0.15
Admet Ext Hepatotoxic Applicability#Md
9.14089
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.222253
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.387298
Quantitative Estimate Of Drug Likeness（Qed）
0.867