ITCMDBv1
IngredientID 25676

Marrubiin

C20H28O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25676
Core Entity Id
31734
Source Entity Count
1
Preferred Name
Marrubiin
Name En
Pubchem Id
73401
Smiles Canonical
CC1CC2C3C(CCCC3(C1(CCC4=COC=C4)O)C)(C(=O)O2)C
Molecular Formula
C20H28O4
Molecular Weight
332.4400
Inchikey
HQLLRHCTVDVUJB-OBHOOXMTSA-N
Inchi
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C
Cas Id
Ob Score
Mol Logp
3.7212
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.8570
Polar Surface Area
59.6700
Molecular Volume
287.0900
Alogp
3.5410

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Marrubiin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Marrubiin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marrubiin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marrubiin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
marrubiin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
465-92-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-92-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AP086P88M4
Role
alias
Source
HERB_v2
Preferred
No
Name
AP086P88M4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6696
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6696
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD08461003
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD08461003
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000738128
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000738128
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-36693
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-36693
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AP086P88M4
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AP086P88M4
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC3881917
Role
alias
Source
TCMBank
Preferred
No
Name
欧夏至草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU XIA ZHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Hoarhound
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one465-92-9AP086P88M4CHEBI:6696MFCD08461003MLS000738128NSC-36693UNII-AP086P88M4ZINC3881917欧夏至草OU XIA ZHI CAOCommon Hoarhound

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034511
Npass
NPC251865
Tcmid
13567
Sym Map
SMIT16438
Pub Chem
73401
Tcmbank
TCMBANKIN004722TCMBANKIN053529
Etcm Ingredient
Marrubiin
Itcmdb Generated
ITX-INGREDIENT-2D5650BE5A28ITX-INGREDIENT-1BD8DFB2EED1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.68872
Jx
1.66212
Jy
1.71566
Bic
0.7481
Cic
0.89624
Phi
3.52977
Sic
0.80452
Log D
3.541
Sc 0
24
Sc 1
27
Sc 2
44
Type
Other ingredients
Alog P
3.541
Chi 0
17.1649
Chi 1
11.3111
Chi 2
11.3947
In Ch I
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
Mol Wt
332.4400000000001
Pmi X
145.55
Energy
91.69
Sc 3 C
17
Sc 3 P
66
Smiles
CC1CC2C3C(CCCC3(C1(CCC4=COC=C4)O)C)(C(=O)O2)C
Zagreb
142
Chi 3 C
2.80973
Chi 3 P
10.6573
Chi V 0
14.8787
Chi V 1
9.25706
Chi V 2
8.80252
Kappa 1
17.4156
Kappa 2
5.75
Kappa 3
2.33333
Mol Log P
3.721200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.776
Chi 3 Ch
0
Dipole X
3.16102
Dipole Y
-4.73963
Dipole Z
-1.09356
Iac Mean
1.29573
In Ch Ikey
HQLLRHCTVDVUJB-OBHOOXMTSA-N
Is Chiral
0
Suppress
0
Tcm Name
欧夏至草
Admet Bbb
-0.002
Chi V 3 C
2.13475
Chi V 3 P
7.62658
Es Sum D O
12.561
Es Sum T N
0
E Adj Equ
387.396
E Adj Mag
568.43
Hba Count
3
Hbd Count
0
Iac Total
67.3784
Jurs Rasa
0.77686
Jurs Rncg
0.22571
Jurs Rncs
4.35321
Jurs Rpcg
0.46298
Jurs Rpcs
1.00641
Jurs Rpsa
0.22313
Jurs Sasa
481.274
Jurs Tasa
373.883
Jurs Tpsa
107.391
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
72.5845
Shadow Xz
61.879
Shadow Yz
41.8024
Shadow Nu
1.94105
Tcm Name2
OU XIA ZHI CAO
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/5219.mol2
Reference
658, 5355
Chi V 3 Ch
0
Dipole Mag
5.80103
Es Sum Aa N
0
Es Sum Aa O
5.173
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.859
Es Sum Ss O
5.796
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3445
Kappa 2 Am
5.18306
Kappa 3 Am
2.05662
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.409
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.123
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.047
Es Sum S Ch3
6.382
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.909
Jurs Dpsa 3
49.4829
Jurs Fnsa 1
0.84794
Jurs Fnsa 2
-1.46135
Jurs Fnsa 3
-0.09449
Jurs Fpsa 1
0.15205
Jurs Fpsa 2
0.08784
Jurs Fpsa 3
0.00832
Jurs Pnsa 1
408.091
Jurs Pnsa 2
-703.306
Jurs Pnsa 3
-45.4747
Jurs Ppsa 1
73.1824
Jurs Ppsa 3
4.00819
Jurs Wnsa 1
196.404
Jurs Wnsa 2
-338.483
Jurs Wnsa 3
-21.8858
Jurs Wpsa 1
35.2208
Jurs Wpsa 3
1.92904
Num Pi Bonds
0
Tcm Name En
Common Hoarhound
Admet Psa 2 D
59.6
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.101
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.205
Es Sum Sss Nh
0
Es Sum Ssss C
-1.486
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.541
Admet Ext Ppb
0.142717
Drug Likeness
0.857
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
19
Organic Count
24
Rad Of Gyration
2.50517
Shadow Xyfrac
0.61631
Shadow Xzfrac
0.65126
Shadow Yzfrac
0.68896
Strain Energy
20.01
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
332.199
Molecular Sasa
513.115
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5804
Shadow Ylength
8.67223
Shadow Zlength
6.9964
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C
Molecular Savol
441.149
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.27471
Admet Solubility
-4.813
Canonical Smiles
CC1CC2C3C(CCCC3(C1(CCC4=COC=C4)O)C)(C(=O)O2)C
Herb Alias Names
465-92-9CHEBI:6696AP086P88M4NSC-36693(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-oneMLS000738128NSC36693UNII-AP086P88M4MFCD08461003
Minimized Energy
71.68
Molecular Weight
332.200
Molecular Volume
287.09
Molecular Weight
332.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
3
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
101.762
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.799
Admet Ext Hepatotoxic
-3.27545
Admet Unknown Alog P98
0
Molecular Surface Area
350.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
59.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
10.7972
Fda Maximum Daily Dose (Fdamdd)
0.557
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2955
Admet Ext Ppb Applicability#Mdpvalue
0.592364
Molecular Fractional Polar Surface Area
0.17
Admet Ext Hepatotoxic Applicability#Md
10.0259
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00015
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.085108
Quantitative Estimate Of Drug Likeness（Qed）
0.857