Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41290
- Core Entity Id
- 84301
- Source Entity Count
- 1
- Preferred Name
- 1beta,6alpha-dihydroxyeudesm-4(15)ene
- Name En
- Pubchem Id
- 14137570
- Smiles Canonical
- C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12
- Molecular Formula
- C15H26O2
- Molecular Weight
- 238.3660
- Inchikey
- WKKJGHCXVKEJNU-QRTUWBSPSA-N
- Inchi
- InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7990
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 40.4600
- Molecular Volume
- 219.1700
- Alogp
- 2.7990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta,6alpha-dihydroxyeudesm-4(15)ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta,6alpha-dihydroxyeudesm-4(15)ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN004060
Etcm Ingredient
1beta,6alpha-dihydroxyeudesm-4(15)ene
Itcmdb Generated
ITX-INGREDIENT-8A319BB6C91DITX-INGREDIENT-FB3B9EA0BDF4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
2.26139
Jy
2.29982
Bic
0.79605
Cic
0.70588
Phi
3.38987
Sic
0.8273
Log D
2.799
Sc 0
17
Sc 1
18
Sc 2
28
Alog P
2.799
Chi 0
12.7925
Chi 1
7.87573
Chi 2
7.79294
Pmi X
87.7385
Energy
3.8
Sc 3 C
10
Sc 3 P
39
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])[C@]2([H])C(=C([H])[H])C1([H])[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.89068
Chi 3 P
6.66978
Chi V 0
11.3167
Chi V 1
6.91428
Chi V 2
6.63334
C Count
15
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.0618
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
69.632
Chi 3 Ch
0
Dipole X
0.57453
Dipole Y
-0.04272
Dipole Z
-0.12536
Iac Mean
1.17475
Is Chiral
0
Tcm Name
三七
Admet Bbb
0.052
Chi V 3 C
1.5672
Chi V 3 P
5.30326
Es Sum D O
0
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
0
Hbd Count
2
Iac Total
50.5146
Jurs Rasa
0.84044
Jurs Rncg
0.29422
Jurs Rncs
11.475
Jurs Rpcg
0.45627
Jurs Rpcs
2.09384
Jurs Rpsa
0.15955
Jurs Sasa
394.859
Jurs Tasa
331.857
Jurs Tpsa
63.0019
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
65.4198
Shadow Xz
39.4507
Shadow Yz
30.8407
Shadow Nu
1.96703
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/1beta,6alpha-dihydroxyeudesm-4(15)ene.mol2
Chi V 3 Ch
0
Dipole Mag
0.5896
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
20.887
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1002
Kappa 2 Am
4.39901
Kappa 3 Am
1.9551
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.151
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.148
Es Sum S Ch3
6.489
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-349.452
Jurs Dpsa 3
43.1265
Jurs Fnsa 1
0.9425
Jurs Fnsa 2
-1.25721
Jurs Fnsa 3
-0.10657
Jurs Fpsa 1
0.05749
Jurs Fpsa 2
0.00809
Jurs Fpsa 3
0.00265
Jurs Pnsa 1
372.155
Jurs Pnsa 2
-496.418
Jurs Pnsa 3
-42.0768
Jurs Ppsa 1
22.7035
Jurs Ppsa 3
1.04971
Jurs Wnsa 1
146.949
Jurs Wnsa 2
-196.015
Jurs Wnsa 3
-16.6144
Jurs Wpsa 1
8.96466
Jurs Wpsa 3
0.41449
Num Pi Bonds
0
Tcm Name En
Panax notoginseng
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.71
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.347
Es Sum Sss Nh
0
Es Sum Ssss C
-0.153
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
2.799
Admet Ext Ppb
-1.31748
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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 Fragments
1
Num Hydrogens
26
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.03247
Shadow Xyfrac
0.71341
Shadow Xzfrac
0.6435
Shadow Yzfrac
0.66156
Strain Energy
1.84
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
238.193
Molecular Sasa
426.729
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9814
Shadow Ylength
8.35039
Shadow Zlength
5.5827
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
1
Molecular Savol
362.544
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.41111
Admet Solubility
-2.853
Minimized Energy
1.96
Molecular Weight
238.190
Molecular Volume
219.17
Molecular Weight
238.366
Num Macro Chains
0
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.012
Admet Ext Hepatotoxic
-6.14845
Admet Unknown Alog P98
0
Molecular Surface Area
273.57
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
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.205
Admet Ext Ppb Applicability#Md
8.20429
Fda Maximum Daily Dose (Fdamdd)
0.660
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5525
Admet Ext Ppb Applicability#Mdpvalue
0.999952
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
8.06014
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000863
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.869717
Quantitative Estimate Of Drug Likeness（Qed）
0.690