ITCMDBv1
IngredientID 25576

Mancinellin

C36H52O8

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25576
Core Entity Id
31623
Source Entity Count
1
Preferred Name
Mancinellin
Name En
Pubchem Id
5281378
Smiles Canonical
CCCCCCCCCC=CC=CC=CC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
Molecular Formula
C36H52O8
Molecular Weight
612.8040
Inchikey
NEZVVESVXBEHTR-YYHKZOSKSA-N
Inchi
InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1
Isomeric Smiles
CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C
Cas Id
Ob Score
Mol Logp
4.5015
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
13
Drug Likeness
0.0780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mancinellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mancinellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mancinellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.02,4.06,10.014,16)hexadec-8-en-14-yl) (2E,4E,6E)-hexadeca-2,4,6-trienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.0,.0,.0,)hexadec-8-en-14-yl (2E,4E,6E)-hexadeca-2,4,6-trienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0,.0,.0,]hexadec-8-en-14-yl (2E,4E,6E)-hexadeca-2,4,6-trienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
57672-76-1
Role
alias
Source
HERB_v2
Preferred
No
Name
57672-76-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09127
Role
alias
Source
HERB_v2
Preferred
No
Name
C09127
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6679
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6679
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502052
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502052
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415111
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415111
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E,6E)-hexadeca-2,4,6-trienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
马疯木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA FENG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manchi neel
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.02,4.06,10.014,16)hexadec-8-en-14-yl) (2E,4E,6E)-hexadeca-2,4,6-trienoate(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.0,.0,.0,)hexadec-8-en-14-yl (2E,4E,6E)-hexadeca-2,4,6-trienoic acid(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0,.0,.0,]hexadec-8-en-14-yl (2E,4E,6E)-hexadeca-2,4,6-trienoic acid57672-76-1C09127CHEBI:6679CHEMBL502052DTXSID60415111[(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E,6E)-hexadeca-2,4,6-trienoate马疯木MA FENG MUManchi neel

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034386
Npass
NPC236999
Tcmid
13469
Pub Chem
5281378
Tcmbank
TCMBANKIN023684TCMBANKIN056451
Itcmdb Generated
ITX-INGREDIENT-C18C35A7139E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1
Mol Wt
612.8040000000005
Smiles
CCCCCCCCCC=CC=CC=CC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
Mol Log P
4.501500000000007
In Ch Ikey
NEZVVESVXBEHTR-YYHKZOSKSA-N
Tcm Name
马疯木
Tcm Name2
MA FENG MU
Mol2 Path
/TCM_database/2003_3d_all/5177.mol2
Reference
658
Num Hdonors
4
Tcm Name En
Manchi neel
Drug Likeness
0.078
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C
Canonical Smiles
CCCCCCCCCC=CC=CC=CC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
Herb Alias Names
57672-76-1CHEBI:6679DTXSID60415111[(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4E,6E)-hexadeca-2,4,6-trienoateCHEMBL502052((1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.02,4.06,10.014,16)hexadec-8-en-14-yl) (2E,4E,6E)-hexadeca-2,4,6-trienoate(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo(9.5.0.0,.0,.0,)hexadec-8-en-14-yl (2E,4E,6E)-hexadeca-2,4,6-trienoic acid(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-Trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0,.0,.0,]hexadec-8-en-14-yl (2E,4E,6E)-hexadeca-2,4,6-trienoic acidC09127
Molecular Weight
612.8 g/mol
Molecular Formula
C36H52O8
Molecular Formula
C36H52O8
Num Rotatable Bonds
13