ITCMDBv1
IngredientID 26385

Methyltanshinonate

C20H18O5

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26385
Core Entity Id
32518
Source Entity Count
1
Preferred Name
Methyltanshinonate
Name En
Pubchem Id
14610613
Smiles Canonical
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
Molecular Formula
C20H18O5
Molecular Weight
338.3590
Inchikey
YFDKIHAZVQFLRC-UHFFFAOYSA-N
Inchi
InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
Cas Id
Ob Score
19.1867
Mol Logp
3.4010
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.5880
Polar Surface Area
73.5800
Molecular Volume
264.7900
Alogp
4.0300

Names

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

Name
Methyl tanshinonate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyltanshinonate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyltanshinonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyltanshinonate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
methyltanshinonate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-Methyl tanshinonate
Role
alias
Source
TCMBank
Preferred
No
Name
135355-72-5
Role
alias
Source
TCMBank
Preferred
No
Name
135355-72-5
Role
alias
Source
HERB_v2
Preferred
No
Name
135355-72-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LDQ9J
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0628808
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL 6,14-DIMETHYL-16,17-DIOXO-12-OXATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2(7),8,11(15),13-PENTAENE-6-CARBOXYLATE
Role
alias
Source
TCMBank
Preferred
No
Name
Methuyl tanshinonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methuyl tanshinonate
Role
alias
Source
TCMBank
Preferred
No
Name
Methuyl tanshinonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate #
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate #
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16152293
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16152293
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16152293
Role
alias
Source
HERB_v2
Preferred
No
Name
YFDKIHAZVQFLRC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
YFDKIHAZVQFLRC-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
YFDKIHAZVQFLRC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
{11,15}]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
{2,7}.0
Role
alias
Source
TCMBank
Preferred
No
Name
红根草;甘西鼠尾草;紫丹参;毛地黄鼠尾草;你丹蔘;丹参;南丹参;丹蔘;璃色鼠尾草;三叶鼠尾草;基业鼠尾草;黄花鼠尾草;云南鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG GEN CAO;GAN XI SHU WEI CAO;ZI DAN SHEN;MAO DI HUANG SHU WEI CAO;NI DAN SHEN;DAN SHEN;NAN DAN SHEN;DAN SHEN;LI SE SHU WEI CAO;SAN YE SHU WEI CAO;J YE SHU WEI CAO;HUANG HUA SHU WEI CAO;YUN NAN SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hispid Sage;Przewalsk Sage;Manchurian Sage*;Foxglove-like Sage;Chinese Sage;Danshen;Bowley Sage;Danshen;Chestnut Sage;Threeleaf Sage;Hastateleaf Sage;Yellowflower Sage;Yunnan Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Methyl tanshinonate(?)-Methyl tanshinonate135355-72-5AC1LDQ9JFT-0628808METHYL 6,14-DIMETHYL-16,17-DIOXO-12-OXATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2(7),8,11(15),13-PENTAENE-6-CARBOXYLATEMethuyl tanshinonateMethyl 1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate #Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl esterSCHEMBL16152293YFDKIHAZVQFLRC-UHFFFAOYSA-Nmethyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylatemethyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylatemethyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate{11,15}]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate{2,7}.0红根草;甘西鼠尾草;紫丹参;毛地黄鼠尾草;你丹蔘;丹参;南丹参;丹蔘;璃色鼠尾草;三叶鼠尾草;基业鼠尾草;黄花鼠尾草;云南鼠尾草HONG GEN CAO;GAN XI SHU WEI CAO;ZI DAN SHEN;MAO DI HUANG SHU WEI CAO;NI DAN SHEN;DAN SHEN;NAN DAN SHEN;DAN SHEN;LI SE SHU WEI CAO;SAN YE SHU WEI CAO;J YE SHU WEI CAO;HUANG HUA SHU WEI CAO;YUN NAN SHU WEI CAOHispid Sage;Przewalsk Sage;Manchurian Sage*;Foxglove-like Sage;Chinese Sage;Danshen;Bowley Sage;Danshen;Chestnut Sage;Threeleaf Sage;Hastateleaf Sage;Yellowflower Sage;Yunnan Sage

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035432
Npass
NPC144010
Tcmid
147282452632670
Tcmsp
MOL007117
Sym Map
SMIT00343SMIT16712
Tcm Id
2332626682702
Pub Chem
14610613624381
Tcmbank
TCMBANKIN000434TCMBANKIN054339
Etcm Ingredient
Methyl tanshinonate
Itcmdb Generated
ITX-INGREDIENT-FBEBED6D2670ITX-INGREDIENT-06B59EDC3661

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.62346
Jx
1.9646
Jy
2.03431
Bic
0.69818
Cic
1.02039
Phi
3.34094
Sic
0.78027
Log D
4.03
Sc 0
25
Sc 1
28
Sc 2
44
Type
Other ingredients
Alog P
4.03
Chi 0
17.9304
Chi 1
11.8969
Chi 2
11.3103
In Ch I
InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3
Mol Wt
338.3590000000001
Pmi X
140.148
Energy
50.08
Sc 3 C
14
Sc 3 P
67
Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
Zagreb
144
Chi 3 C
2.26581
Chi 3 P
10.8551
Chi V 0
14.3946
Chi V 1
8.32103
Chi V 2
6.97256
Kappa 1
18.3673
Kappa 2
6.55785
Kappa 3
2.58765
Mol Log P
3.401020000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.575
Chi 3 Ch
0
Dipole X
2.44618
Dipole Y
-2.05168
Dipole Z
-0.27386
Iac Mean
1.40052
In Ch Ikey
YFDKIHAZVQFLRC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.18668719.1866874119.187
Suppress
0
Tcm Name
红根草;甘西鼠尾草;紫丹参;毛地黄鼠尾草;你丹蔘;丹参;南丹参;丹蔘;璃色鼠尾草;三叶鼠尾草;基业鼠尾草;黄花鼠尾草;云南鼠尾草
Admet Bbb
-0.07
Chi V 3 C
1.26376
Chi V 3 P
5.52676
Es Sum D O
37.816
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
5
Hbd Count
0
Iac Total
60.2225
Jurs Rasa
0.72058
Jurs Rncg
0.17286
Jurs Rncs
2.11152
Jurs Rpcg
0.23872
Jurs Rpcs
0.17297
Jurs Rpsa
0.27941
Jurs Sasa
500.428
Jurs Tasa
360.599
Jurs Tpsa
139.829
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
84.9721
Shadow Xz
56.7519
Shadow Yz
35.5045
Shadow Nu
2.2054
Tcm Name2
HONG GEN CAO;GAN XI SHU WEI CAO;ZI DAN SHEN;MAO DI HUANG SHU WEI CAO;NI DAN SHEN;DAN SHEN;NAN DAN SHEN;DAN SHEN;LI SE SHU WEI CAO;SAN YE SHU WEI CAO;J YE SHU WEI CAO;HUANG HUA SHU WEI CAO;YUN NAN SHU WEI CAO
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/5850.mol2
Reference
2, 5508
Chi V 3 Ch
0
Dipole Mag
3.2044
Es Sum Aa N
0
Es Sum Aa O
5.578
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.991
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.9665
Kappa 2 Am
5.23117
Kappa 3 Am
1.95816
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
5.157
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.039
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.373
Es Sum S Ch3
4.957
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-211.562
Jurs Dpsa 3
55.3672
Jurs Fnsa 1
0.71138
Jurs Fnsa 2
-1.31131
Jurs Fnsa 3
-0.0905
Jurs Fpsa 1
0.28861
Jurs Fpsa 2
0.32761
Jurs Fpsa 3
0.02014
Jurs Pnsa 1
355.995
Jurs Pnsa 2
-656.211
Jurs Pnsa 3
-45.2877
Jurs Ppsa 1
144.433
Jurs Ppsa 3
10.0795
Jurs Wnsa 1
178.15
Jurs Wnsa 2
-328.386
Jurs Wnsa 3
-22.6632
Jurs Wpsa 1
72.2781
Jurs Wpsa 3
5.04405
Num Pi Bonds
0
Tcm Name En
Hispid Sage;Przewalsk Sage;Manchurian Sage*;Foxglove-like Sage;Chinese Sage;Danshen;Bowley Sage;Danshen;Chestnut Sage;Threeleaf Sage;Hastateleaf Sage;Yellowflower Sage;Yunnan Sage
Admet Psa 2 D
73.386
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.053
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.806
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
4.03
Admet Ext Ppb
0.773469
Drug Likeness
0.588
Es Count Aa Ch
3
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
3
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
18
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
3.05225
Shadow Xyfrac
0.68514
Shadow Xzfrac
0.52987
Shadow Yzfrac
0.63135
Strain Energy
27.48
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
338.115
Molecular Sasa
514.632
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3691
Shadow Ylength
8.06947
Shadow Zlength
6.96886
Admet Bbb Level
2
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
Molecular Savol
455.279
Molecule Weight
338.38
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.59252
Admet Solubility
-5.835
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
Herb Alias Names
Methuyl tanshinonate135355-72-5methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylateSCHEMBL16152293YFDKIHAZVQFLRC-UHFFFAOYSA-Nmethyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylatePhenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl esterMethyl 1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate #methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate
Minimized Energy
22.6
Molecular Weight
338.120
Molecular Volume
264.79
Molecular Weight
338.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
119.938
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.228
Admet Ext Hepatotoxic
-1.9889
Admet Unknown Alog P98
0
Molecular Surface Area
338.44
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
73.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.233
Admet Ext Ppb Applicability#Md
11.032
Fda Maximum Daily Dose (Fdamdd)
0.806
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.392
Admet Ext Ppb Applicability#Mdpvalue
0.470108
Molecular Fractional Polar Surface Area
0.217
Admet Ext Hepatotoxic Applicability#Md
12.5708
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000014
Quantitative Estimate Of Drug Likeness（Qed）
0.588