Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41302
- Core Entity Id
- 84313
- Source Entity Count
- 1
- Preferred Name
- 5,6-dehydrosugiol
- Name En
- Pubchem Id
- 14827280
- Smiles Canonical
- CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)C1=CC2=O
- Molecular Formula
- C20H26O2
- Molecular Weight
- 298.4190
- Inchikey
- HUMGJQLBBAYPNM-HXUWFJFHSA-N
- Inchi
- InChI=1S/C20H26O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,21H,6-8H2,1-5H3/t20-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.1830
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 268.5600
- Alogp
- 5.1830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6-dehydrosugiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6-dehydrosugiol
Role
preferred
Source
ETCM_v2
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
TCMBANKIN004122
Etcm Ingredient
5,6-dehydrosugiol
Itcmdb Generated
ITX-INGREDIENT-C8345F15C73DITX-INGREDIENT-CEE066083252
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73215
Jx
2.22999
Jy
2.25921
Bic
0.76825
Cic
0.72727
Phi
3.37224
Sic
0.83691
Log D
4.838
Sc 0
22
Sc 1
24
Sc 2
39
Alog P
5.183
Chi 0
16.2841
Chi 1
10.1654
Chi 2
10.7404
Pmi X
122.132
Energy
23.13
Sc 3 C
15
Sc 3 P
54
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C(=O)c3c2c([H])c(O[H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c3[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Zagreb
126
37 Flag
37
Chi 3 C
3.04005
Chi 3 P
8.73546
Chi V 0
14.2862
Chi V 1
8.31026
Chi V 2
8.10311
C Count
20
Kappa 1
16.8438
Kappa 2
5.52268
Kappa 3
2.60631
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
91.109
Chi 3 Ch
0
Dipole X
-1.84337
Dipole Y
1.41662
Dipole Z
0.15141
Iac Mean
1.19642
Is Chiral
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
0.845
Chi V 3 C
2.23603
Chi V 3 P
5.72632
Es Sum D O
12.698
Es Sum T N
0
E Adj Equ
329.534
E Adj Mag
490.261
Hba Count
1
Hbd Count
1
Iac Total
57.4282
Jurs Rasa
0.82803
Jurs Rncg
0.28328
Jurs Rncs
10.927
Jurs Rpcg
0.61422
Jurs Rpcs
4.15386
Jurs Rpsa
0.17196
Jurs Sasa
476.03
Jurs Tasa
394.171
Jurs Tpsa
81.8597
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
79.121
Shadow Xz
51.8588
Shadow Yz
34.9901
Shadow Nu
2.14518
V Adj Equ
225.723
V Adj Mag
268.078
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/5,6-dehydrosugiol.mol2
Chi V 3 Ch
0
Dipole Mag
2.32975
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
10.427
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4843
Kappa 2 Am
4.79124
Kappa 3 Am
2.19795
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.772
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.991
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.877
Es Sum Dss C
1.333
Es Sum S Ch3
10.787
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-439.802
Jurs Dpsa 3
46.7327
Jurs Fnsa 1
0.96194
Jurs Fnsa 2
-1.22454
Jurs Fnsa 3
-0.09424
Jurs Fpsa 1
0.03805
Jurs Fpsa 2
0.0115
Jurs Fpsa 3
0.00393
Jurs Pnsa 1
457.916
Jurs Pnsa 2
-582.918
Jurs Pnsa 3
-44.86
Jurs Ppsa 1
18.1145
Jurs Ppsa 3
1.8727
Jurs Wnsa 1
217.982
Jurs Wnsa 2
-277.487
Jurs Wnsa 3
-21.3547
Jurs Wpsa 1
8.62303
Jurs Wpsa 3
0.89146
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
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.316
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.207
Es Sum Sss Nh
0
Es Sum Ssss C
-0.079
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
5.183
Admet Ext Ppb
3.5468
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
1
Es Count Dss C
2
Es Count S Ch3
5
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
26
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.72531
Shadow Xyfrac
0.69165
Shadow Xzfrac
0.63793
Shadow Yzfrac
0.65615
Strain Energy
20.12
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
298.193
Molecular Sasa
493.781
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2055
Shadow Ylength
8.66259
Shadow Zlength
6.15586
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
0
Molecular Savol
426.594
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.50682
Admet Solubility
-6.098
Minimized Energy
3.01
Molecular Weight
298.190
Molecular Volume
268.56
Molecular Weight
298.419
Num Macro Chains
0
Molecular Formula
C20H26O2
Molecular Formula
C20H26O2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.773
Admet Ext Hepatotoxic
-2.26135
Admet Unknown Alog P98
0
Molecular Surface Area
338.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
10.0492
Fda Maximum Daily Dose (Fdamdd)
0.881
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7446
Admet Ext Ppb Applicability#Mdpvalue
0.892661
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
12.9138
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005072
Admet Ext Hepatotoxic Applicability#Mdpvalue
3e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.782