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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46884
- Core Entity Id
- 89895
- Source Entity Count
- 1
- Preferred Name
- 17-hydroxytanshindiol B
- Name En
- Pubchem Id
- 162908867
- Smiles Canonical
- C[C@@]1(O)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@@H]2CO
- Molecular Formula
- C18H18O5
- Molecular Weight
- 314.3330
- Inchikey
- QOVVJMXNUMJWNT-NIVTXAMTSA-N
- Inchi
- InChI=1S/C18H18O5/c1-18(22)6-2-3-10-12(18)5-4-11-14(10)16(21)15(20)13-9(7-19)8-23-17(11)13/h4-5,9,19,22H,2-3,6-8H2,1H3/t9-,18+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.1860
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 83.8300
- Molecular Volume
- 248.3300
- Alogp
- 1.1860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17-hydroxytanshindiol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17-hydroxytanshindiol 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
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.
丹蔘(鼠尾草)Salvia spp8.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.
Tcmbank
TCMBANKIN023362
Etcm Ingredient
17-hydroxytanshindiol B
Itcmdb Generated
ITX-INGREDIENT-409DAB012D6CITX-INGREDIENT-C9E4BA5C1601
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88204
Jx
1.93392
Jy
1.99911
Bic
0.7764
Cic
0.64151
Phi
3.10182
Sic
0.85818
Log D
1.186
Sc 0
23
Sc 1
26
Sc 2
41
Alog P
1.186
Chi 0
16.353
Chi 1
10.9535
Chi 2
10.6748
Pmi X
117.382
Energy
40.94
Sc 3 C
13
Sc 3 P
61
Smiles
C1([H])([H])C([H])([H])c(c(C(=O)C(=O)C([C@@]([H])(C([H])([H])O[H])C([H])([H])O2)=C23)c3c([H])c4[H])c4[C@@](O[H])(C([H])([H])[H])C1([H])[H]
Zagreb
134
37 Flag
37
Chi 3 C
2.35036
Chi 3 P
9.70636
Chi V 0
12.8867
Chi V 1
7.91384
Chi V 2
6.73319
C Count
18
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.36495
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
85.101
Chi 3 Ch
0
Dipole X
1.06592
Dipole Y
-3.27394
Dipole Z
1.09081
Iac Mean
1.41299
Is Chiral
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-1.135
Chi V 3 C
1.19057
Chi V 3 P
5.20815
Es Sum D O
25.226
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
3
Hbd Count
1
Iac Total
57.9327
Jurs Rasa
0.60383
Jurs Rncg
0.20095
Jurs Rncs
9.90461
Jurs Rpcg
0.26124
Jurs Rpcs
2.20839
Jurs Rpsa
0.39616
Jurs Sasa
469.185
Jurs Tasa
283.31
Jurs Tpsa
185.875
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
81.9434
Shadow Xz
47.6109
Shadow Yz
28.3776
Shadow Nu
2.62929
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/17-hydroxytanshindiol B.mol2
Chi V 3 Ch
0
Dipole Mag
3.61174
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
19.982
Es Sum Ss O
5.632
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7522
Kappa 2 Am
4.83603
Kappa 3 Am
1.9044
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
3.587
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.491
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.399
Es Sum S Ch3
1.741
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-246.015
Jurs Dpsa 3
74.4788
Jurs Fnsa 1
0.76217
Jurs Fnsa 2
-1.50049
Jurs Fnsa 3
-0.13988
Jurs Fpsa 1
0.23782
Jurs Fpsa 2
0.21282
Jurs Fpsa 3
0.01886
Jurs Pnsa 1
357.6
Jurs Pnsa 2
-704.006
Jurs Pnsa 3
-65.6259
Jurs Ppsa 1
111.585
Jurs Ppsa 3
8.85289
Jurs Wnsa 1
167.78
Jurs Wnsa 2
-330.309
Jurs Wnsa 3
-30.7907
Jurs Wpsa 1
52.354
Jurs Wpsa 3
4.15364
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
2.072
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.437
Es Sum Sss Nh
0
Es Sum Ssss C
-0.982
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.186
Admet Ext Ppb
1.2431
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
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.14498
Shadow Xyfrac
0.72621
Shadow Xzfrac
0.63171
Shadow Yzfrac
0.66124
Strain Energy
26.01
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
314.115
Molecular Sasa
476.413
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.077
Shadow Ylength
8.01567
Shadow Zlength
5.35392
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Molecular Savol
418.482
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.69029
Admet Solubility
-2.654
Minimized Energy
14.93
Molecular Weight
314.120
Molecular Volume
248.33
Molecular Weight
314.333
Num Macro Chains
0
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.83
Admet Ext Hepatotoxic
-1.38905
Admet Unknown Alog P98
0
Molecular Surface Area
298.46
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
0.309
Admet Ext Ppb Applicability#Md
11.2589
Fda Maximum Daily Dose (Fdamdd)
0.099
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7979
Admet Ext Ppb Applicability#Mdpvalue
0.355657
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
10.7558
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004536
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013086
Quantitative Estimate Of Drug Likeness（Qed）
0.518