ITCMDBv1
IngredientID 13105

Buddledin a

C17H24O3

Back to Browse

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: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13105
Core Entity Id
17735
Source Entity Count
1
Preferred Name
Buddledin a
Name En
Pubchem Id
5281514
Smiles Canonical
CC1=CCCC(=C)C2CC(C2C(C1=O)OC(=O)C)(C)C
Molecular Formula
C17H24O3
Molecular Weight
276.3760
Inchikey
SXWKLEULMBLXJM-PCRFWOPQSA-N
Inchi
InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1
Isomeric Smiles
C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C
Cas Id
Ob Score
Mol Logp
3.4458
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.5440
Polar Surface Area
43.3700
Molecular Volume
251.4100
Alogp
3.4110

Names

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

Name
Buddledin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Buddledin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
buddledin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4E,9S)-2-(Acetyloxy)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4E,9S)-2-(Acetyloxy)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
62346-20-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
62346-20-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYK4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYK4
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50241571
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50241571
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3206
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3206
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:542717
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:542717
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL485981
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485981
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501125577
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501125577
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
buddledin a
Role
alias
Source
TCMBank
Preferred
No
Name
大叶醉鱼草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE ZUI YU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orangeeye Butterflybush
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,4E,9S)-2-(Acetyloxy)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one62346-20-7AC1NQYK4BDBM50241571CHEBI:3206CHEBI:542717CHEMBL485981DTXSID501125577[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate大叶醉鱼草DA YE ZUI YU CAOOrangeeye Butterflybush

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN018956
Npass
NPC193155
Tcmid
2697
Tcm Id
12560125611256212563
Pub Chem
52815145477391
Tcmbank
TCMBANKIN019663TCMBANKIN055270
Itcmdb Generated
ITX-INGREDIENT-B353F9655F41

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48418
Jx
2.34414
Jy
2.41777
Bic
0.75027
Cic
0.83774
Phi
4.00917
Sic
0.80616
Log D
3.411
Sc 0
20
Sc 1
21
Sc 2
32
Alog P
3.411
Chi 0
15.077
Chi 1
9.23688
Chi 2
9.42033
In Ch I
InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1
Mol Wt
276.376
Pmi X
189.57
Energy
71.26
Sc 3 C
11
Sc 3 P
41
Smiles
CC1=CCCC(=C)C2CC(C2C(C1=O)OC(=O)C)(C)C
Zagreb
106
Chi 3 C
2.49097
Chi 3 P
6.95302
Chi V 0
12.8626
Chi V 1
7.29659
Chi V 2
6.80332
Kappa 1
16.3719
Kappa 2
6.01171
Kappa 3
3.27662
Mol Log P
3.445800000000002
Sc 3 Ch
0
Alog P Mr
78.712
Chi 3 Ch
0
Dipole X
1.82004
Dipole Y
-3.7504
Dipole Z
-1.8395
Iac Mean
1.27123
In Ch Ikey
SXWKLEULMBLXJM-PCRFWOPQSA-N
Is Chiral
0
Tcm Name
大叶醉鱼草
Admet Bbb
0.211
Chi V 3 C
1.76352
Chi V 3 P
4.78839
Es Sum D O
23.996
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
55.9341
Jurs Rasa
0.82494
Jurs Rncg
0.21419
Jurs Rncs
0.9639
Jurs Rpcg
0.42605
Jurs Rpcs
0.92613
Jurs Rpsa
0.17505
Jurs Sasa
455.562
Jurs Tasa
375.815
Jurs Tpsa
79.7476
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
69.7269
Shadow Xz
47.6262
Shadow Yz
47.6392
Shadow Nu
1.65947
Tcm Name2
DA YE ZUI YU CAO
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/989.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.5565
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
5.412
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1742
Kappa 2 Am
5.28419
Kappa 3 Am
2.80776
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
4.188
Es Sum Dds N
0
Es Sum Ds Ch
1.946
Es Sum Dss C
1.456
Es Sum S Ch3
7.464
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.765
Jurs Dpsa 3
41.3713
Jurs Fnsa 1
0.86851
Jurs Fnsa 2
-1.23334
Jurs Fnsa 3
-0.08558
Jurs Fpsa 1
0.13148
Jurs Fpsa 2
0.07973
Jurs Fpsa 3
0.00523
Jurs Pnsa 1
395.664
Jurs Pnsa 2
-561.859
Jurs Pnsa 3
-38.9851
Jurs Ppsa 1
59.8985
Jurs Ppsa 3
2.38611
Jurs Wnsa 1
180.25
Jurs Wnsa 2
-255.962
Jurs Wnsa 3
-17.7602
Jurs Wpsa 1
27.2875
Jurs Wpsa 3
1.08702
Num Pi Bonds
0
Tcm Name En
Orangeeye Butterflybush
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.765
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.322
Es Sum Sss Nh
0
Es Sum Ssss C
0.007
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.411
Admet Ext Ppb
0.631629
Drug Likeness
0.544
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
1
Es Count Dss C
4
Es Count S Ch3
4
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
3
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
2.29227
Shadow Xyfrac
0.60631
Shadow Xzfrac
0.67901
Shadow Yzfrac
0.68742
Strain Energy
16.63
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
276.173
Molecular Sasa
469.717
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.7887
Shadow Ylength
10.6595
Shadow Zlength
6.50129
Admet Bbb Level
1
Isomeric Smiles
C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C
Molecular Savol
405.146
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.840866
Admet Solubility
-4.728
Canonical Smiles
CC1=CCCC(=C)C2CC(C2C(C1=O)OC(=O)C)(C)C
Herb Alias Names
CHEBI:3206CHEMBL48598162346-20-7[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetateAC1NQYK4CHEBI:542717DTXSID501125577(1R,2R,4E,9S)-2-(Acetyloxy)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-oneBDBM50241571
Minimized Energy
54.63
Molecular Volume
251.41
Molecular Weight
276.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.103
Admet Ext Hepatotoxic
-9.07634
Admet Unknown Alog P98
0
Molecular Surface Area
315.33
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
10.6585
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.38306
Admet Ext Ppb Applicability#Mdpvalue
0.661872
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
9.72089
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.633134
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.157644