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Herb: 3Ingredient: 1Target: 18Links: 21
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7991
- Core Entity Id
- 12056
- Source Entity Count
- 1
- Preferred Name
- Tanshindiol a
- Name En
- Tanshindiol A
- Pubchem Id
- 16730071
- Smiles Canonical
- Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@]2(O)CO
- Molecular Formula
- C18H16O5
- Molecular Weight
- 312.3210
- Inchikey
- TZHMQUSSYNZSTA-GOSISDBHSA-N
- Inchi
- InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m1/s1
- Isomeric Smiles
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(CO)O
- Cas Id
- 97411-46-6
- Ob Score
- 75.3859
- Mol Logp
- 2.1502
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7880
- Polar Surface Area
- 87.7400
- Molecular Volume
- 236.6600
- Alogp
- 2.4170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6S)-6-Hydroxy-1-Methyl-6-Methylol-8,9-Dihydro-7H-Naphtho[8,7-G]Benzofuran-10,11-Quinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tanshindiol A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(6S)-6-Hydroxy-1-Methyl-6-Methylol-8,9-Dihydro-7H-Naphtho[8,7-G]Benzofuran-10,11-Quinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6S)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6S)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6s)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11-quinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6s)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11-quinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshindiol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshindiol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tanshindiol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tanshindiol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
丹参;丹蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6S)-6,7,8,9-Tetrahydro-6-hydroxy-6-hydroxymethyl-1-methylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(6S)-6,7,8,9-Tetrahydro-6-hydroxy-6-hydroxymethyl-1-methylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(6s)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11quinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6s)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11quinone
Role
alias
Source
HERB_v2
Preferred
No
Name
97411-46-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
97411-46-6
Role
alias
Source
HERB_v2
Preferred
No
Name
97411-46-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
97411-46-6
Role
alias
Source
TCMBank
Preferred
No
Name
DA-58271
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-58271
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7540
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7540
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14417696
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14417696
Role
alias
Source
itcmdb_public
Preferred
No
Name
SD0UYM2CKH
Role
alias
Source
itcmdb_public
Preferred
No
Name
SD0UYM2CKH
Role
alias
Source
HERB_v2
Preferred
No
Name
TANSHINDIOL-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
TANSHINDIOL-A
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6S)-6-Hydroxy-1-Methyl-6-Methylol-8,9-Dihydro-7H-Naphtho[8,7-G]Benzofuran-10,11-Quinone丹参;丹蔘丹蔘(鼠尾草)DAN SHENDanshenSalvia spp(6S)-6,7,8,9-Tetrahydro-6-hydroxy-6-hydroxymethyl-1-methylphenanthro[1,2-b]furan-10,11-dione(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione(6s)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11quinone97411-46-6DA-58271FS-7540SCHEMBL14417696SD0UYM2CKHTANSHINDIOL-A8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
97411-46-6
Herb
HBIN012799HBIN045494
Npass
NPC187517NPC78965
Tcmid
20663
Tcmsp
MOL007150
Sym Map
SMIT08637SMIT17849
Tcm Id
649
Pub Chem
16730071
Tcmbank
TCMBANKIN006811TCMBANKIN038660TCMBANKIN051536
Etcm Ingredient
(6S)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone
Itcmdb Generated
ITX-INGREDIENT-10D3525909ABITX-INGREDIENT-8BCF374F240D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
1.99422
Jy
2.06186
Bic
0.69762
Cic
0.98934
Phi
2.88978
Sic
0.78129
Log D
2.417
Sc 0
23
Sc 1
26
Sc 2
41
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.417
Chi 0
16.353
Chi 1
10.9762
Chi 2
10.5028
In Ch I
InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m1/s1
Mol Wt
312.321
Pmi X
123.893123.897
Cas Id
97411-46-6
Energy
46.87
Sc 3 C
13
Sc 3 P
62
Smiles
C1([H])([H])C([H])([H])c(c(C(=O)C(=O)c(c(C([H])([H])[H])c([H])o2)c23)c3c([H])c4[H])c4[C@@](C([H])([H])O[H])(O[H])C1([H])[H]C1([H])([H])C([H])([H])c(c(C(=O)C(=O)c(c(C([H])([H])[H])c([H])o2)c23)c3c([H])c4[H])c4[C@@](O[H])(C([H])([H])O[H])C1([H])[H]
Zagreb
134
37 Flag
37
Chi 3 C
2.1715
Chi 3 P
10.0051
Chi V 0
12.6796
Chi V 1
7.64792
Chi V 2
6.33857
C Count
18
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.28928
Mol Log P
2.15022
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
83.762
Chi 3 Ch
0
Dipole X
-1.48949-1.48975
Dipole Y
-10.96-10.9601
Dipole Z
-1.474391.47663
Iac Mean
1.42211
In Ch Ikey
TZHMQUSSYNZSTA-GOSISDBHSA-N
Is Chiral
0
Ob Score
75.38587875.3858784775.386
Suppress
0
Tcm Name
丹参;丹蔘丹蔘(鼠尾草)
Admet Bbb
-0.812
Chi V 3 C
1.05007
Chi V 3 P
4.97288
Es Sum D O
25.121
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
3
Hbd Count
1
Iac Total
55.4624
Jurs Rasa
0.607530.61246
Jurs Rncg
0.20169
Jurs Rncs
9.249619.33606
Jurs Rpcg
0.25404
Jurs Rpcs
2.024832.08618
Jurs Rpsa
0.387530.39246
Jurs Sasa
462.97464.736
Jurs Tasa
282.344283.552
Jurs Tpsa
179.419182.391
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
82.357482.3584
Shadow Xz
47.336147.3395
Shadow Yz
28.077928.0801
Shadow Nu
2.73642.73658
Tcm Name2
DAN SHEN
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/8057.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/tanshindiol A.mol2
Reference
721, 900,660,1521
Chi V 3 Ch
0
Dipole Mag
11.158611.159
Es Sum Aa N
0
Es Sum Aa O
5.516
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.175
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3585
Kappa 2 Am
4.62897
Kappa 3 Am
1.74522
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.911
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.507
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.124
Es Sum S Ch3
1.737
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-252.359-255.574
Jurs Dpsa 3
71.670772.8018
Jurs Fnsa 1
0.772540.77496
Jurs Fnsa 2
-1.50525-1.50997
Jurs Fnsa 3
-0.13531-0.13728
Jurs Fpsa 1
0.225030.22745
Jurs Fpsa 2
0.209110.21136
Jurs Fpsa 3
0.019370.0195
Jurs Pnsa 1
357.665360.155
Jurs Pnsa 2
-696.883-701.734
Jurs Pnsa 3
-62.6401-63.7973
Jurs Ppsa 1
104.581105.305
Jurs Ppsa 3
9.004499.03053
Jurs Wnsa 1
165.588167.377
Jurs Wnsa 2
-322.636-326.121
Jurs Wnsa 3
-29.0005-29.6489
Jurs Wpsa 1
48.602448.7533
Jurs Wpsa 3
4.180864.1847
Num Pi Bonds
0
Tcm Name En
DanshenSalvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
88.786
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.259
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.356
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.417
Admet Ext Ppb
1.46347
Drug Likeness
0.788
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
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.052423.05244
Shadow Xyfrac
0.70197
Shadow Xzfrac
0.6144
Shadow Yzfrac
0.65492
Strain Energy
24.86
Es Count Ss Ch2
4
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
312.1
Molecular Sasa
477.628
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5202
Shadow Ylength
8.079998.08007
Shadow Zlength
5.305945.30631
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(CO)O
Molecular Savol
423.326
Molecule Weight
312.34
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.84841
Admet Solubility
-3.724
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(CO)O
Herb Alias Names
Tanshindiol A97411-46-6TANSHINDIOL-ASD0UYM2CKH(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione(6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dioneSCHEMBL14417696FS-7540DA-58271(6s)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11quinone
Minimized Energy
22.01
Molecular Weight
312.100
Molecular Volume
236.66240.44
Molecular Weight
312.317312.32
Molecule Formula
C18H17O5
Num Macro Chains
0
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Num Rotatable Bonds
1
Num Aromatic Bonds
11
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
1
Num Rotatable Bonds
1
Molecular Polar Sasa
158.072
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.597
Admet Ext Hepatotoxic
0.861262
Admet Unknown Alog P98
0
Molecular Surface Area
299.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
87.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.33
Admet Ext Ppb Applicability#Md
10.3812
Fda Maximum Daily Dose (Fdamdd)
0.655
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8127
Admet Ext Ppb Applicability#Mdpvalue
0.784979
Molecular Fractional Polar Surface Area
0.293
Admet Ext Hepatotoxic Applicability#Md
10.8855
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000473
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008862
Quantitative Estimate Of Drug Likeness（Qed）
0.788