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: 8Ingredient: 1Target: 9Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31679
- Core Entity Id
- 38400
- Source Entity Count
- 1
- Preferred Name
- Savinin
- Name En
- Pubchem Id
- 5281867
- Smiles Canonical
- C1C(C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)CC4=CC5=C(C=C4)OCO5
- Molecular Formula
- C20H16O6
- Molecular Weight
- 352.3420
- Inchikey
- CMJGAYUQSLJSCR-ULIPXBITSA-N
- Inchi
- InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1
- Isomeric Smiles
- C1[C@@H](/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 2.9431
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6250
- Polar Surface Area
- 63.2200
- Molecular Volume
- 264.7900
- Alogp
- 3.5320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Savinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(?)-(r, e)-hibalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-(r,e)-hibalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-(r,e)-hibalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Savinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Savinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Savinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Savinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Savinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
臭草; 木香; 似紫檀; 无梗五加皮; 台湾杉; 效果云翔; 叉子圆柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO; MU XIANG; SI ZI TAN; WU GENG WU JIA PI; TAI WAN SHAN; XIAO GUO YUN XIANG; CHA ZI YUAN BAI; XIAO GUO YUAN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue; Common Aucklandia (Costustoot); Sandalwood Padauk; Sessileflower Acanthopanax Root-bark; Cryptomeria-like Taiwania; Smallfruit Rue*; Savin Juniper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)-3-((1,3-benzodioxol-5-yl)methylene)dihydro-, (R-(E))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)-3-((1,3-benzodioxol-5-yl)methylene)dihydro-, (R-(E))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1,3-Benzodioxole-5-ylmethylene)4beta-(1,3-benzodioxole-5-ylmethyl)-4,5-dihydrofuran-2(3H)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
493-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
493-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQZ7I
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQZ7I
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O6VTZ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI 3-26464
Role
alias
Source
HERB_v2
Preferred
No
Name
AI 3-26464
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9044
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9044
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL395263
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL395263
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2268A22
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2268A22
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001143539
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001143539
Role
alias
Source
HERB_v2
Preferred
No
Name
SAVININ
Role
alias
Source
HERB_v2
Preferred
No
Name
SAVININ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-(r, e)-hibalactone(?)-(r,e)-hibalactone臭草; 木香; 似紫檀; 无梗五加皮; 台湾杉; 效果云翔; 叉子圆柏CHOU CAO; MU XIANG; SI ZI TAN; WU GENG WU JIA PI; TAI WAN SHAN; XIAO GUO YUN XIANG; CHA ZI YUAN BAI; XIAO GUO YUAN XIANGCommon Rue; Common Aucklandia (Costustoot); Sandalwood Padauk; Sessileflower Acanthopanax Root-bark; Cryptomeria-like Taiwania; Smallfruit Rue*; Savin Juniper(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one(3Z,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)-3-((1,3-benzodioxol-5-yl)methylene)dihydro-, (R-(E))-3-(1,3-Benzodioxole-5-ylmethylene)4beta-(1,3-benzodioxole-5-ylmethyl)-4,5-dihydrofuran-2(3H)-one493-95-8AC1NQZ7IAC1O6VTZAI 3-26464CHEBI:9044CHEMBL395263HMS2268A22MLS001143539
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042011HBIN043249
Npass
NPC103281NPC230968
Tcmid
194129533
Sym Map
SMIT17617
Tcm Id
18805
Pub Chem
5281867
Tcmbank
TCMBANKIN054317TCMBANKIN058465
Etcm Ingredient
Savinin
Itcmdb Generated
ITX-INGREDIENT-432CF6310E09ITX-INGREDIENT-6C771288306A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48468
Jx
1.35291
Jy
1.42384
Bic
0.66401
Cic
1.21575
Phi
3.92163
Sic
0.74135
Log D
3.532
Sc 0
26
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
3.532
Chi 0
17.5099
Chi 1
12.7592
Chi 2
11.7103
In Ch I
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1
Mol Wt
352.342
Pmi X
309.072
Energy
96.47
Sc 3 C
9
Sc 3 P
59
Smiles
C1C(C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)CC4=CC5=C(C=C4)OCO5c12c(OC([H])([H])O1)c([H])c([H])c(\C([H])=C(\C(=O)OC3([H])[H])/[C@]3([H])C([H])([H])c4c([H])c(OC([H])([H])O5)c5c([H])c4[H])c2[H]
Zagreb
146
Chi 3 C
1.61336
Chi 3 P
10.3674
Chi V 0
13.8967
Chi V 1
8.43026
Chi V 2
6.3995
Kappa 1
18.0556
Kappa 2
7.78799
Kappa 3
3.8058
Mol Log P
2.943100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.155
Chi 3 Ch
0
Dipole X
-0.58311
Dipole Y
0.25052
Dipole Z
0.09638
Iac Mean
1.44116
In Ch Ikey
CMJGAYUQSLJSCR-ULIPXBITSA-N
Is Chiral
0
Suppress
0
Tcm Name
臭草; 木香; 似紫檀; 无梗五加皮; 台湾杉; 效果云翔; 叉子圆柏
Admet Bbb
-0.043
Chi V 3 C
0.71911
Chi V 3 P
4.72901
Es Sum D O
12.209
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
6
Hbd Count
0
Iac Total
60.529
Jurs Rasa
0.65399
Jurs Rncg
0.14494
Jurs Rncs
3.60308
Jurs Rpcg
0.25054
Jurs Rpcs
2.23898
Jurs Rpsa
0.346
Jurs Sasa
528.11
Jurs Tasa
345.382
Jurs Tpsa
182.728
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
96.1762
Shadow Xz
51.4858
Shadow Yz
36.5885
Shadow Nu
3.37717
Tcm Name2
CHOU CAO; MU XIANG; SI ZI TAN; WU GENG WU JIA PI; TAI WAN SHAN; XIAO GUO YUN XIANG; CHA ZI YUAN BAI; XIAO GUO YUAN XIANG
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/7550.mol2
Reference
2, 6, 658, 4259, 4416, 5088, 5501
Chi V 3 Ch
0
Dipole Mag
0.64191
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
0
Es Sum Ss O
26.787
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.87
Kappa 2 Am
6.42484
Kappa 3 Am
3.01603
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.484
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.877
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.869
Es Sum Dss C
0.398
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-173.55
Jurs Dpsa 3
81.4925
Jurs Fnsa 1
0.66431
Jurs Fnsa 2
-1.44816
Jurs Fnsa 3
-0.10983
Jurs Fpsa 1
0.33568
Jurs Fpsa 2
0.38717
Jurs Fpsa 3
0.04448
Jurs Pnsa 1
350.83
Jurs Pnsa 2
-764.783
Jurs Pnsa 3
-58.0012
Jurs Ppsa 1
177.28
Jurs Ppsa 3
23.4913
Jurs Wnsa 1
185.277
Jurs Wnsa 2
-403.89
Jurs Wnsa 3
-30.631
Jurs Wpsa 1
93.6235
Jurs Wpsa 3
12.406
Num Pi Bonds
0
Tcm Name En
Common Rue; Common Aucklandia (Costustoot); Sandalwood Padauk; Sessileflower Acanthopanax Root-bark; Cryptomeria-like Taiwania; Smallfruit Rue*; Savin Juniper
Admet Psa 2 D
61.951
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
0
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.547
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.007
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.532
Admet Ext Ppb
7.26989
Drug Likeness
0.625
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
0
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
4.15458
Shadow Xyfrac
0.56633
Shadow Xzfrac
0.70094
Shadow Yzfrac
0.72762
Strain Energy
51.96
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
352.095
Molecular Sasa
541.406
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7499
Shadow Ylength
10.7824
Shadow Zlength
4.66362
Admet Bbb Level
2
Isomeric Smiles
C1[C@@H](/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5
Molecular Savol
479.775
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.20323
Admet Solubility
-5.12
Canonical Smiles
C1C(C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)CC4=CC5=C(C=C4)OCO5
Herb Alias Names
SAVININ493-95-8AI 3-26464MLS001143539CHEBI:9044CHEMBL395263HMS2268A22(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)-3-((1,3-benzodioxol-5-yl)methylene)dihydro-, (R-(E))-AC1NQZ7I
Minimized Energy
44.51
Molecular Weight
352.090
Molecular Volume
264.79
Molecular Weight
352.337
Num Macro Chains
0
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.794
Admet Ext Hepatotoxic
-3.96727
Admet Unknown Alog P98
0
Molecular Surface Area
316.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
13.4297
Fda Maximum Daily Dose (Fdamdd)
0.881
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9963
Admet Ext Ppb Applicability#Mdpvalue
0.001161
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
11.6824
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002972
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000568
Quantitative Estimate Of Drug Likeness（Qed）
0.625