ITCMDBv1
IngredientID 36394

Versicolactone b

C15H22O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36394
Core Entity Id
43647
Source Entity Count
1
Preferred Name
Versicolactone b
Name En
Pubchem Id
6438997
Smiles Canonical
C=C(C)[C@H]1C/C=C(\C)[C@@H](O)CC[C@@H]2C[C@H]1OC2=O
Molecular Formula
C15H22O3
Molecular Weight
250.3380
Inchikey
COEDSYSRVAUHQU-HTDICADHSA-N
Inchi
InChI=1S/C15H22O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,11-14,16H,1,5-8H2,2-3H3/b10-4-/t11-,12-,13+,14-/m1/s1
Isomeric Smiles
C/C/1=C/C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C
Cas Id
Ob Score
Mol Logp
2.6015
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.5750
Polar Surface Area
46.5300
Molecular Volume
222.6000
Alogp
2.8240

Names

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

Name
Versicolactone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Versicolactone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Versicolactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Versicolactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
变色马兜铃; 绵毛马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BIAN SE MA DOU LING; MIAN MAO MA DOU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Versicolorous Dutchmanspipe; Wooly Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4S,5Z,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,5Z,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-5-((2R,3R)-2,3-dihydroxybutylidene)furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-5-((2R,3R)-2,3-dihydroxybutylidene)furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E)-5-((2R,3S)-2,3-dihydroxybutylidene)furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-5-[(2R,3S)-2,3-dihydroxybutylidene]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Oxabicyclo(7.2.1)dodec-5-en-11-one, 4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R-(1R*,4S*,5E,8R*,9R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Oxabicyclo(7.2.1)dodec-5-en-11-one, 4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R-(1R*,4S*,5E,8R*,9R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
104613-44-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
104613-44-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132826
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132826
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

变色马兜铃; 绵毛马兜铃BIAN SE MA DOU LING; MIAN MAO MA DOU LINGVersicolorous Dutchmanspipe; Wooly Dutchmanspipe(1R,4S,5Z,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one(5E)-5-((2R,3R)-2,3-dihydroxybutylidene)furan-2-one(5E)-5-((2R,3S)-2,3-dihydroxybutylidene)furan-2-one(5E)-5-[(2R,3S)-2,3-dihydroxybutylidene]furan-2-one10-Oxabicyclo(7.2.1)dodec-5-en-11-one, 4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R-(1R*,4S*,5E,8R*,9R*))-104613-44-7CHEBI:132826

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047859
Tcmid
22407
Pub Chem
643899771717614
Tcmbank
TCMBANKIN036630TCMBANKIN051942
Etcm Ingredient
Versicolactone B
Itcmdb Generated
ITX-INGREDIENT-2736BC1AB170ITX-INGREDIENT-6F2E80508351

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72548
Jx
2.18174
Jy
2.25359
Bic
0.83541
Cic
0.44444
Phi
4.02751
Sic
0.89341
Log D
2.824
Sc 0
18
Sc 1
19
Sc 2
27
Alog P
2.824
Chi 0
13.2841
Chi 1
8.48607
Chi 2
7.98598
In Ch I
InChI=1S/C15H22O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,11-14,16H,1,5-8H2,2-3H3/b10-4-/t11-,12-,13+,14-/m1/s1
Mol Wt
250.338
Pmi X
152.892
Energy
56.18
Sc 3 C
7
Sc 3 P
34
Smiles
C1([H])([H])[C@]([H])(O[H])\C(\C([H])([H])[H])=C([H])\C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]([H])(OC2=O)C([H])([H])[C@@]2([H])C1([H])[H]CC1=CCC(C2CC(CCC1O)C(=O)O2)C(=C)C
Zagreb
92
Chi 3 C
1.50985
Chi 3 P
6.46611
Chi V 0
11.186
Chi V 1
6.69322
Chi V 2
5.6378
Kappa 1
14.41
Kappa 2
5.96982
Kappa 3
3.32179
Mol Log P
2.601500000000001
Sc 3 Ch
0
Alog P Mr
70.738
Chi 3 Ch
0
Dipole X
2.50004
Dipole Y
-4.05183
Dipole Z
2.27092
Iac Mean
1.28528
In Ch Ikey
COEDSYSRVAUHQU-HTDICADHSA-N
Is Chiral
0
Tcm Name
变色马兜铃; 绵毛马兜铃
Admet Bbb
-0.026
Chi V 3 C
0.8686
Chi V 3 P
4.20738
Es Sum D O
11.791
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
2
Hbd Count
1
Iac Total
51.4114
Jurs Rasa
0.73902
Jurs Rncg
0.26684
Jurs Rncs
10.979
Jurs Rpcg
0.56089
Jurs Rpcs
3.25127
Jurs Rpsa
0.26097
Jurs Sasa
417.998
Jurs Tasa
308.912
Jurs Tpsa
109.086
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
65.1077
Shadow Xz
40.8433
Shadow Yz
37.7239
Shadow Nu
1.6679
Tcm Name2
BIAN SE MA DOU LING; MIAN MAO MA DOU LING
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/8845.mol2
Reference
51, 3026
Chi V 3 Ch
0
Dipole Mag
5.2749
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
9.994
Es Sum Ss O
5.49
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5005
Kappa 2 Am
5.36982
Kappa 3 Am
2.92181
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
4.007
Es Sum Dds N
0
Es Sum Ds Ch
2.065
Es Sum Dss C
1.945
Es Sum S Ch3
3.934
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-317.04
Jurs Dpsa 3
50.3762
Jurs Fnsa 1
0.87923
Jurs Fnsa 2
-1.28095
Jurs Fnsa 3
-0.11107
Jurs Fpsa 1
0.12076
Jurs Fpsa 2
0.0569
Jurs Fpsa 3
0.00944
Jurs Pnsa 1
367.519
Jurs Pnsa 2
-535.432
Jurs Pnsa 3
-46.4269
Jurs Ppsa 1
50.479
Jurs Ppsa 3
3.94928
Jurs Wnsa 1
153.622
Jurs Wnsa 2
-223.809
Jurs Wnsa 3
-19.4064
Jurs Wpsa 1
21.1001
Jurs Wpsa 3
1.65079
Num Pi Bonds
0
Tcm Name En
Versicolorous Dutchmanspipe; Wooly Dutchmanspipe
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.926
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.323
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.824
Admet Ext Ppb
1.90573
Drug Likeness
0.575
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
3
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
13
Organic Count
18
Rad Of Gyration
2.1993
Shadow Xyfrac
0.67524
Shadow Xzfrac
0.65528
Shadow Yzfrac
0.65255
Strain Energy
11.54
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
250.157
Molecular Sasa
446.42
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.196
Shadow Ylength
9.45669
Shadow Zlength
6.11309
Admet Bbb Level
2
Isomeric Smiles
C/C/1=C/C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C
Molecular Savol
384.926
Num Atom Classes
18
Num Bridge Bonds
13
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.56632
Admet Solubility
-3.555
Canonical Smiles
CC1=CCC(C2CC(CCC1O)C(=O)O2)C(=C)C
Herb Alias Names
104613-44-7(1R,4S,5Z,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one10-Oxabicyclo(7.2.1)dodec-5-en-11-one, 4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R-(1R*,4S*,5E,8R*,9R*))-(5E)-5-((2R,3R)-2,3-dihydroxybutylidene)furan-2-one(5E)-5-((2R,3S)-2,3-dihydroxybutylidene)furan-2-one(5E)-5-[(2R,3R)-2,3-dihydroxybutylidene]furan-2-one(5E)-5-[(2R,3S)-2,3-dihydroxybutylidene]furan-2-oneCHEBI:132826(1R,4S,5Z,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo(7.2.1)dodec-5-en-11-one
Minimized Energy
44.64
Molecular Weight
250.160
Molecular Volume
222.6
Molecular Weight
250.33 g/mol250.333
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.738
Admet Ext Hepatotoxic
-7.97632
Admet Unknown Alog P98
0
Molecular Surface Area
269.62
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
11.1845
Fda Maximum Daily Dose (Fdamdd)
0.976
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.60215
Admet Ext Ppb Applicability#Mdpvalue
0.392186
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
8.83053
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.200762
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.543285
Quantitative Estimate Of Drug Likeness（Qed）
0.575