ITCMDBv1
IngredientID 12001

Baliospermin

C32H50O8

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12001
Core Entity Id
16506
Source Entity Count
1
Preferred Name
Baliospermin
Name En
Pubchem Id
442006
Smiles Canonical
CCCCCCCCCCCC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
Molecular Formula
C32H50O8
Molecular Weight
562.7440
Inchikey
JGUYJMIAKPTIAH-MTAILJIJSA-N
Inchi
InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1
Isomeric Smiles
CCCCCCCCCCCC(=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
3.6131
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
12
Drug Likeness
0.1610
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Baliospermin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baliospermin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baliospermin
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) dodecanoate
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 dodecanoic acid
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 dodecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
66583-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
66583-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C09065
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09065
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2987
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2987
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40282808
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40282808
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331714
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331714
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] dodecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
斑籽木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN ZI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Montane Baliospermum
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) dodecanoate(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 dodecanoic acid66583-56-0C09065CHEBI:2987DTXCID40282808DTXSID90331714[(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] dodecanoate斑籽木BAN ZI MUMontane Baliospermum

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017558
Npass
NPC99259
Tcmid
2130
Pub Chem
442006
Tcmbank
TCMBANKIN020466TCMBANKIN055202
Itcmdb Generated
ITX-INGREDIENT-E4D1C8A1DD70

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1
Mol Wt
562.7440000000003
Smiles
CCCCCCCCCCCC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
Mol Log P
3.613100000000003
In Ch Ikey
JGUYJMIAKPTIAH-MTAILJIJSA-N
Tcm Name
斑籽木
Tcm Name2
BAN ZI MU
Mol2 Path
/TCM_database/2003_3d_all/791.mol2
Reference
658
Num Hdonors
4
Tcm Name En
Montane Baliospermum
Drug Likeness
0.161
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCC(=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
CCCCCCCCCCCC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
Herb Alias Names
DTXSID9033171466583-56-0[(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] dodecanoateC09065((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) dodecanoate(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 dodecanoic 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 dodecanoic acidCHEBI:2987DTXCID40282808
Molecular Weight
562.7 g/mol
Molecular Formula
C32H50O8
Molecular Formula
C32H50O8
Num Rotatable Bonds
12