ITCMDBv1
IngredientID 18760

Methylrosmarinate

C19H18O8

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18760
Core Entity Id
24030
Source Entity Count
1
Preferred Name
Methylrosmarinate
Name En
Pubchem Id
44437692
Smiles Canonical
CCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Molecular Formula
C19H18O8
Molecular Weight
374.3450
Inchikey
ROJRNQOAUDCMES-KRZKXXONSA-N
Inchi
InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
Isomeric Smiles
CCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
Cas Id
99353-00-1
Ob Score
1.3747
Mol Logp
1.8497
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.3220
Polar Surface Area
141.3600
Molecular Volume
303.5500
Alogp
1.9230

Names

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

Name
Ethyl Rosmarinate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Rosmarinate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl rosmarinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl rosmarinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl rosmarinate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl rosmarinate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylrosmarinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylrosmarinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylrosmarinate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ethyl rosmarinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methylrosmarinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (E)-3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (E)-3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
174591-47-0
Role
alias
Source
HERB_v2
Preferred
No
Name
174591-47-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
99353-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
99353-00-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763684
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763684
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid,a-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,methyl ester, (aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid,a-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,methyl ester, (aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL241405
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL241405
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL241613
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL241613
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0617897
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0617897
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53041
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53041
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10610
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10610
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl rosmarinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl rosmarinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylrosmarinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylrosmarinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12410151
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12410151
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-10168
Role
alias
Source
HERB_v2
Preferred
No
Name
TS-10168
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxypropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethylrosmarinate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxypropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl rosmarinate
Role
alias
Source
TCMBank
Preferred
No
Name
rosmarinic acid ethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Ethyl RosmarinateMethyl rosmarinate(R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (E)-3-(3,4-dihydroxyphenyl)acrylate174591-47-099353-00-1AKOS040763684Benzenepropanoic acid,a-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,methyl ester, (aR)-CHEMBL241405CHEMBL241613CS-0617897DA-53041HY-N10610Methylrosmarinic acidSCHEMBL12410151TS-10168ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxypropanoateethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoateethylrosmarinatemethyl (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxypropanoatemethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoaterosmarinic acid ethyl ester

Cross References

Trusted external identifiers retained for this final record.

Cas
99353-00-1
Hit
C0216
Herb
HBIN025984HBIN035414
Npass
NPC155209NPC168799
Tcmid
31672330677477
Tcmsp
MOL007116MOL012205
Sym Map
SMIT08614SMIT12997
Pub Chem
44437692647991580970
Tcmbank
TCMBANKIN031943TCMBANKIN046801TCMBANKIN029151
Etcm Ingredient
Ethyl rosmarinateMethyl rosmarinaterosmarinic acid ethyl ester
Itcmdb Generated
ITX-INGREDIENT-9DAC9244E71AITX-INGREDIENT-C9EE8F70CF10ITX-INGREDIENT-6D8381F28CD9ITX-INGREDIENT-B8C76D37879E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.33083
Jx
1.97358
Jy
2.07059
Bic
0.64427
Cic
1.3696
Phi
6.50714
Sic
0.70862
Log D
1.915
Sc 0
26
Sc 1
27
Sc 2
37
Type
Other ingredients
Alog P
1.923
Chi 0
19.2672
Chi 1
12.2569
Chi 2
11.4253
In Ch I
InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1InChI=1S/C20H20O8/c1-2-27-20(26)18(11-13-4-7-15(22)17(24)10-13)28-19(25)8-5-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3/b8-5+/t18-/m1/s1
Mol Wt
374.3450000000001388.3720000000001
Pmi X
284.57
Cas Id
99353-00-1
Energy
36.39
Sc 3 C
9
Sc 3 P
43
Smiles
CCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)OCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Zagreb
128
37 Flag
37
Chi 3 C
2.13973
Chi 3 P
8.76528
Chi V 0
13.9169
Chi V 1
7.67972
Chi V 2
5.64485
C Count
20
Kappa 1
22.2908
Kappa 2
10.5186
Kappa 3
7.16495
Mol Log P
1.84972.239800000000002
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.735
Chi 3 Ch
0
Dipole X
1.84529
Dipole Y
-8.14274
Dipole Z
-0.65661
Iac Mean
1.47259
In Ch Ikey
ROJRNQOAUDCMES-KRZKXXONSA-NXHALVRQBZGZHFE-BBOMDTFKSA-N
Is Chiral
0
Ob Score
1.37471.3747002131.3751.3855681.3855684961.386
Suppress
0
Tcm Name
泽兰
Chi V 3 C
0.72157
Chi V 3 P
3.58409
Es Sum D O
31.649
Es Sum T N
0
E Adj Equ
345.371
E Adj Mag
459.5
Hba Count
4
Hbd Count
4
Iac Total
64.7942
Jurs Rasa
0.53582
Jurs Rncg
0.13656
Jurs Rncs
6.5845
Jurs Rpcg
0.28659
Jurs Rpcs
0.83065
Jurs Rpsa
0.46417
Jurs Sasa
581.475
Jurs Tasa
311.569
Jurs Tpsa
269.907
Num Atoms
28
Num Bonds
28
Num Rings
2
Shadow Xy
99.7757
Shadow Xz
58.2829
Shadow Yz
40.1711
Shadow Nu
3.08252
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/07478.mol2
Reference
4533
Chi V 3 Ch
0
Dipole Mag
8.37498
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
37.443
Es Sum Ss O
5.13
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6422
Kappa 2 Am
8.61338
Kappa 3 Am
5.68142
Num Hdonors
4
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
8.097
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.248
Es Sum Aas N
0
Es Sum D Ch2
2
Es Sum Dds N
0
Es Sum Ds Ch
2.459
Es Sum Dss C
-1.137
Es Sum S Ch3
1.277
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-426.899
Jurs Dpsa 3
102.498
Jurs Fnsa 1
0.86708
Jurs Fnsa 2
-2.27432
Jurs Fnsa 3
-0.16692
Jurs Fpsa 1
0.13291
Jurs Fpsa 2
0.13265
Jurs Fpsa 3
0.00935
Jurs Pnsa 1
504.187
Jurs Pnsa 2
-1322.46
Jurs Pnsa 3
-97.0599
Jurs Ppsa 1
77.2884
Jurs Ppsa 3
5.43813
Jurs Wnsa 1
293.172
Jurs Wnsa 2
-768.978
Jurs Wnsa 3
-56.4379
Jurs Wpsa 1
44.9413
Jurs Wpsa 3
3.16214
Num Pi Bonds
0
Tcm Name En
ZE LAN
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
126.793
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.044
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.052
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
2.807
Admet Ext Ppb
-3.79441
Drug Likeness
0.3220.342
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
8
Num Fragments
2
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
28
Rad Of Gyration
4.26235
Shadow Xyfrac
0.5445
Shadow Xzfrac
0.67299
Shadow Yzfrac
0.67576
Strain Energy
34.42
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
388.116
Molecular Sasa
606.045
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3388
Shadow Ylength
11.2152
Shadow Zlength
5.30044
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
4
Isomeric Smiles
CCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
Molecular Savol
539.024
Molecule Weight
374.37388.4
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.1016
Admet Solubility
-3.008
Canonical Smiles
CCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)OCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Herb Alias Names
174591-47-0ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoateethyl (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxypropanoateCHEMBL241613HY-N10610AKOS040763684DA-53041TS-10168CS-0617897
Minimized Energy
1.97
Molecular Weight
374.100388.120
Molecular Volume
303.55
Molecular Weight
374.34
Num Macro Chains
0
Molecular Formula
C19H18O8C20H20O8
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8C20H20O8
Num Rotatable Bonds
67
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
245.206
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.585
Admet Ext Hepatotoxic
-8.51061
Admet Unknown Alog P98
0
Molecular Surface Area
404.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
141.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.404
Admet Ext Ppb Applicability#Md
13.6555
Fda Maximum Daily Dose (Fdamdd)
0.330
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5893
Admet Ext Ppb Applicability#Mdpvalue
0.000467
Molecular Fractional Polar Surface Area
0.349
Admet Ext Hepatotoxic Applicability#Md
11.3444
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.046033
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001958
Quantitative Estimate Of Drug Likeness（Qed）
0.3420.355