Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39376
- Core Entity Id
- 73048
- Source Entity Count
- 1
- Preferred Name
- 1beta-hydroxyarbusculin a
- Name En
- Pubchem Id
- 74426514
- Smiles Canonical
- C=C1C(=O)O[C@@H]2[C@@H]3[C@@](C)(CC[C@@H]12)[C@H](O)CC[C@@]3(C)O
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- LVABKRFKENTQBT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3
- Isomeric Smiles
- CC12CCC3C(C1C(CCC2O)(C)O)OC(=O)C3=C
- Cas Id
- Ob Score
- Mol Logp
- 1.4062
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5140
- Polar Surface Area
- 66.7600
- Molecular Volume
- 226.0300
- Alogp
- 1.2480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta-Hydroxyarbusculin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta-Hydroxyarbusculin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta-hydroxyarbusculin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta-hydroxyarbusculin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南含笑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN HAN XIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Michelia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1a-Hydroxyarbusculin A
Role
alias
Source
HERB_v2
Preferred
No
Name
1a-Hydroxyarbusculin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
1alpha-Hydroxyarbusculin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
1alpha-Hydroxyarbusculin A
Role
alias
Source
HERB_v2
Preferred
No
Name
1β-hydroxyarbusculin a
Role
alias
Source
TCMBank
Preferred
No
Name
6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzouran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzouran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174512
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174512
Role
alias
Source
HERB_v2
Preferred
No
Name
[3aS-(3aalpha,5abeta,6beta,9alpha,9aalpha,9bbeta)]-Decahydro-6,9-dihydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
[3aS-(3aalpha,5abeta,6beta,9alpha,9aalpha,9bbeta)]-Decahydro-6,9-dihydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南含笑YUN NAN HAN XIAOYunnan Michelia1a-Hydroxyarbusculin A1alpha-Hydroxyarbusculin A1β-hydroxyarbusculin a6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzouran-2-oneCHEBI:174512[3aS-(3aalpha,5abeta,6beta,9alpha,9aalpha,9bbeta)]-Decahydro-6,9-dihydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2(3H)-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002409
Tcmid
311499796
Pub Chem
74426514
Tcmbank
TCMBANKIN037172
Etcm Ingredient
1beta-Hydroxyarbusculin A
Itcmdb Generated
ITX-INGREDIENT-95F52A1DDBEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68188
Jx
1.97708
Jy
2.04922
Bic
0.81393
Cic
0.56604
Phi
2.72764
Sic
0.86674
Log D
1.248
Sc 0
19
Sc 1
21
Sc 2
35
Alog P
1.248
Chi 0
13.9996
Chi 1
8.77151
Chi 2
9.35028
In Ch I
InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3
Mol Wt
266.337
Pmi X
111.274
Energy
56.92
Sc 3 C
14
Sc 3 P
50
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])[C@]3([H])[C@](C([H])([H])[H])(O[H])C1([H])[H]
Zagreb
112
Chi 3 C
2.73101
Chi 3 P
8.11117
Chi V 0
11.5559
Chi V 1
7.07428
Chi V 2
6.93546
Kappa 1
13.9592
Kappa 2
4.24653
Kappa 3
1.84319
Mol Log P
1.4062
Sc 3 Ch
0
Alog P Mr
69.517
Chi 3 Ch
0
Dipole X
-5.66114
Dipole Y
0.06148
Dipole Z
-0.32208
Iac Mean
1.34021
In Ch Ikey
LVABKRFKENTQBT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
云南含笑
Admet Bbb
-0.842
Chi V 3 C
1.79015
Chi V 3 P
5.73764
Es Sum D O
11.745
Es Sum T N
0
E Adj Equ
278.387
E Adj Mag
429.05
Hba Count
2
Hbd Count
1
Iac Total
54.9488
Jurs Rasa
0.64493
Jurs Rncg
0.23567
Jurs Rncs
9.59578
Jurs Rpcg
0.51412
Jurs Rpcs
4.71863
Jurs Rpsa
0.35506
Jurs Sasa
409.698
Jurs Tasa
264.23
Jurs Tpsa
145.468
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
63.4251
Shadow Xz
41.1448
Shadow Yz
36.7024
Shadow Nu
1.80064
Tcm Name2
YUN NAN HAN XIAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/3974.mol2
Reference
426
Chi V 3 Ch
0
Dipole Mag
5.67062
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
21.113
Es Sum Ss O
5.486
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2813
Kappa 2 Am
3.90213
Kappa 3 Am
1.66376
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.827
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.192
Es Sum S Ch3
3.819
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.757
Jurs Dpsa 3
61.4894
Jurs Fnsa 1
0.91098
Jurs Fnsa 2
-1.51726
Jurs Fnsa 3
-0.14114
Jurs Fpsa 1
0.08901
Jurs Fpsa 2
0.04997
Jurs Fpsa 3
0.00895
Jurs Pnsa 1
373.227
Jurs Pnsa 2
-621.614
Jurs Pnsa 3
-57.8218
Jurs Ppsa 1
36.4705
Jurs Ppsa 3
3.66751
Jurs Wnsa 1
152.91
Jurs Wnsa 2
-254.674
Jurs Wnsa 3
-23.6895
Jurs Wpsa 1
14.9419
Jurs Wpsa 3
1.50257
Num Pi Bonds
0
Tcm Name En
Yunnan Michelia
Admet Psa 2 D
67.861
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
2.745
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.984
Es Sum Sss Nh
0
Es Sum Ssss C
-1.282
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.248
Admet Ext Ppb
-3.15195
Drug Likeness
0.514
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
2
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.21817
Shadow Xyfrac
0.70909
Shadow Xzfrac
0.6346
Shadow Yzfrac
0.73886
Strain Energy
12.28
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
266.152
Molecular Sasa
417.968
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8049
Shadow Ylength
8.27824
Shadow Zlength
6.00055
Admet Bbb Level
3
Isomeric Smiles
CC12CCC3C(C1C(CCC2O)(C)O)OC(=O)C3=C
Molecular Savol
359.622
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.16558
Admet Solubility
-2.308
Canonical Smiles
CC12CCC3C(C1C(CCC2O)(C)O)OC(=O)C3=C
Herb Alias Names
1alpha-Hydroxyarbusculin A1a-Hydroxyarbusculin ACHEBI:174512[3aS-(3aalpha,5abeta,6beta,9alpha,9aalpha,9bbeta)]-Decahydro-6,9-dihydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2(3H)-one6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzouran-2-one
Minimized Energy
44.64
Molecular Weight
266.150
Molecular Volume
226.03
Molecular Weight
266.333
Num Macro Chains
0
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.208
Admet Ext Hepatotoxic
-6.7617
Admet Unknown Alog P98
0
Molecular Surface Area
275.95
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.288
Admet Ext Ppb Applicability#Md
10.5043
Fda Maximum Daily Dose (Fdamdd)
0.784
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.58831
Admet Ext Ppb Applicability#Mdpvalue
0.73353
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
9.88029
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.551728
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.115656
Quantitative Estimate Of Drug Likeness（Qed）
0.514