ITCMDBv1
IngredientID 34505

Tanshindiol b

C18H16O5

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34505
Core Entity Id
41547
Source Entity Count
1
Preferred Name
Tanshindiol b
Name En
Pubchem Id
5321620
Smiles Canonical
C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CC[C@@H](O)[C@@]2(C)O
Molecular Formula
C18H16O5
Molecular Weight
312.3210
Inchikey
RTKDBIDPGKCZJS-KPZWWZAWSA-N
Inchi
InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18+/m0/s1
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H]([C@]4(C)O)O
Cas Id
97465-70-8
Ob Score
42.6658
Mol Logp
2.1486
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.7280
Polar Surface Area
83.8300
Molecular Volume
243.5200
Alogp
1.4390

Names

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

Name
Tanshindiol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshindiol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tanshindiol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshindiol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tanshindiol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-TANSHINDIOL B
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-TANSHINDIOL B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
97465-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
97465-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50017291
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50017291
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3287733
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3287733
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101317754
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101317754
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7S)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7S)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14417701
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14417701
Role
alias
Source
itcmdb_public
Preferred
No
Name
tanshindiol b
Role
alias
Source
TCMBank
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
Name
丹蔘(鼠尾草); 丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp; Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

丹蔘(鼠尾草)Salvia spp(-)-TANSHINDIOL B(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone97465-70-8BDBM50017291CHEMBL3287733DTXSID101317754Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7S)-(-)-SCHEMBL144177018.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal丹蔘(鼠尾草); 丹参Salvia spp; Danshen

Cross References

Trusted external identifiers retained for this final record.

Cas
97465-70-8
Herb
HBIN045496
Npass
NPC299094
Tcmid
20664
Tcmsp
MOL007151
Sym Map
SMIT08638SMIT17850
Tcm Id
647
Pub Chem
5321620
Tcmbank
TCMBANKIN041231TCMBANKIN057783
Etcm Ingredient
Tanshindiol B
Itcmdb Generated
ITX-INGREDIENT-A7B3CF660A21ITX-INGREDIENT-CBB7E24AA293

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.74095
Jx
1.95236
Jy
2.01772
Bic
0.74819
Cic
0.7826
Phi
2.94935
Sic
0.82699
Log D
1.439
Sc 0
23
Sc 1
26
Sc 2
42
Alog P
1.439
Chi 0
16.5161
Chi 1
10.8362
Chi 2
10.9027
In Ch I
InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18+/m0/s1
Mol Wt
312.321
Pmi X
121.404
Cas Id
97465-70-8
Energy
41.26
Sc 3 C
14
Sc 3 P
63
Smiles
C1([H])([H])C([H])([H])c(c(C(=O)C(=O)C([C@@]([H])(C([H])([H])[H])C([H])([H])O2)=C23)c3c([H])c4[H])c4[C@@](O[H])(C([H])([H])[H])[C@]1([H])O[H]
Zagreb
136
37 Flag
37
Chi 3 C
2.48373
Chi 3 P
10.1757
Chi V 0
13.0499
Chi V 1
7.86828
Chi V 2
6.82933
C Count
18
Kappa 1
16.4674
Kappa 2
5.5
Kappa 3
2.21718
Mol Log P
2.14862
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.632
Chi 3 Ch
0
Dipole X
8.77916
Dipole Y
-4.47736
Dipole Z
1.49662
Iac Mean
1.41299
In Ch Ikey
RTKDBIDPGKCZJS-KPZWWZAWSA-N
Is Chiral
0
Ob Score
42.6658142.6658104942.666
Suppress
1
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-1.057
Chi V 3 C
1.26568
Chi V 3 P
5.31246
Es Sum D O
25.177
Es Sum T N
0
E Adj Equ
366.043
E Adj Mag
536.955
Hba Count
3
Hbd Count
1
Iac Total
57.9327
Jurs Rasa
0.62114
Jurs Rncg
0.19865
Jurs Rncs
8.21593
Jurs Rpcg
0.25303
Jurs Rpcs
2.07787
Jurs Rpsa
0.37885
Jurs Sasa
461.556
Jurs Tasa
286.692
Jurs Tpsa
174.864
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
81.8435
Shadow Xz
47.585
Shadow Yz
28.2493
Shadow Nu
2.65586
Tcm Name2
DAN SHEN
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/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 B.mol2
Chi V 3 Ch
0
Dipole Mag
9.96796
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
20.643
Es Sum Ss O
5.673
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7522
Kappa 2 Am
4.59831
Kappa 3 Am
1.78192
Num Hdonors
2
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
2
Es Count T N
0
Es Sum Aa Ch
3.453
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.157
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.063
Es Sum S Ch3
3.41
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-263.504
Jurs Dpsa 3
70.2536
Jurs Fnsa 1
0.78545
Jurs Fnsa 2
-1.54101
Jurs Fnsa 3
-0.13484
Jurs Fpsa 1
0.21454
Jurs Fpsa 2
0.19822
Jurs Fpsa 3
0.01737
Jurs Pnsa 1
362.53
Jurs Pnsa 2
-711.257
Jurs Pnsa 3
-62.2346
Jurs Ppsa 1
99.0257
Jurs Ppsa 3
8.01895
Jurs Wnsa 1
167.328
Jurs Wnsa 2
-328.285
Jurs Wnsa 3
-28.7247
Jurs Wpsa 1
45.7059
Jurs Wpsa 3
3.70119
Num Pi Bonds
0
Tcm Name En
Salvia 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
85.162
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.199
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.977
Es Sum Sss Nh
0
Es Sum Ssss C
-1.427
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.439
Admet Ext Ppb
1.20925
Drug Likeness
0.728
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
0
Es Count Dss C
4
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
20
Organic Count
23
Rad Of Gyration
3.22078
Shadow Xyfrac
0.71443
Shadow Xzfrac
0.62191
Shadow Yzfrac
0.65492
Strain Energy
25.88
Es Count Ss Ch2
3
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
314.115
Molecular Sasa
466.72
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2552
Shadow Ylength
8.0362
Shadow Zlength
5.36743
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=C3CC[C@@H]([C@]4(C)O)O
Molecular Savol
410.02
Molecule Weight
312.34
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.29856
Admet Solubility
-2.991
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O
Herb Alias Names
97465-70-8(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dioneCHEMBL3287733Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7S)-(-)-(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione(-)-TANSHINDIOL BSCHEMBL14417701DTXSID101317754BDBM50017291
Minimized Energy
15.38
Molecular Weight
312.100
Molecular Volume
243.52
Molecular Weight
314.333
Molecule Formula
C18H17O6
Num Macro Chains
0
Molecular Formula
C18H16O5
Molecular Formula
C18H18O5
Molecular Formula
C18H16O5
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8638.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.77
Admet Ext Hepatotoxic
-1.70932
Admet Unknown Alog P98
0
Molecular Surface Area
298.92
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
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.315
Admet Ext Ppb Applicability#Md
11.5939
Fda Maximum Daily Dose (Fdamdd)
0.929
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2144
Admet Ext Ppb Applicability#Mdpvalue
0.211858
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
10.5598
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000182
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02284
Quantitative Estimate Of Drug Likeness（Qed）
0.728