ITCMDBv1
IngredientID 11555

Artonin a

C30H30O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11555
Core Entity Id
16012
Source Entity Count
1
Preferred Name
Artonin a
Name En
Pubchem Id
14557102
Smiles Canonical
CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C
Molecular Formula
C30H30O7
Molecular Weight
502.5630
Inchikey
CYONWSIQFYQFOS-UHFFFAOYSA-N
Inchi
InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C
Cas Id
Ob Score
Mol Logp
6.0804
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.3640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Artonin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Artonin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artonin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
波罗蜜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO LUO MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Diversileaf Artocarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2(15),4,6(11),9,12,20(24),21-octaen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2(15),4,6(11),9,12,20(24),21-octaen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
124721-15-9
Role
alias
Source
HERB_v2
Preferred
No
Name
124721-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175845
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175845
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516550
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516550
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601318626
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601318626
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25937907
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25937907
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

波罗蜜BO LUO MIDiversileaf Artocarpus12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2(15),4,6(11),9,12,20(24),21-octaen-14-one12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one124721-15-9CHEBI:175845CHEMBL516550DTXSID601318626SCHEMBL25937907

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016993
Npass
NPC101107
Tcmid
1821
Pub Chem
14557102
Tcmbank
TCMBANKIN038147

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3
Mol Wt
502.5630000000003
Mol Log P
6.080400000000007
In Ch Ikey
CYONWSIQFYQFOS-UHFFFAOYSA-N
Tcm Name
波罗蜜
Tcm Name2
BO LUO MI
Mol2 Path
/TCM_database/2007_3d_all/01821.mol2
Reference
1521, 3460
Num Hdonors
3
Tcm Name En
Diversileaf Artocarpus
Drug Likeness
0.364
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C
Herb Alias Names
124721-15-912,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2(15),4,6(11),9,12,20(24),21-octaen-14-one12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo(15.6.1.0^(2,15).0^(4,13).0^(6,11).0^(20,24))tetracosa-1(23),2(15),4,6(11),9,12,20(24),21-octaen-14-one12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo(15.6.1.02,15.04,13.06,11.020,24)tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-oneCHEMBL516550SCHEMBL25937907CHEBI:175845DTXSID601318626
Molecular Weight
502.6 g/mol
Molecular Formula
C30H30O7
Num Rotatable Bonds
2