ITCMDBv1
IngredientID 21577

Holothurin

C54H85NaO25S

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21577
Core Entity Id
27169
Source Entity Count
1
Preferred Name
Holothurin
Name En
Pubchem Id
56842186
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC5CCC6(C(C5(C)C)CCC7C6=CC(C89C7(CCC8(C(OC9=O)(C)C1CCC(O1)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)C)C)O)O)OC)O.[Na+]
Molecular Formula
C54H85NaO25S
Molecular Weight
1189.3060
Inchikey
MAWWITJOQDJRJF-ADBICINLSA-M
Inchi
InChI=1S/C54H86O25S.Na/c1-22-32(56)40(68-11)37(61)44(70-22)75-41-33(57)23(2)71-45(38(41)62)74-39-24(3)72-43(36(60)35(39)59)76-42-34(58)27(79-80(65,66)67)21-69-46(42)73-30-15-17-50(8)26-20-29(55)54-47(63)78-52(10,31-14-16-48(4,5)77-31)53(54,64)19-18-51(54,9)25(26)12-13-28(50)49(30,6)7;/h20,22-25,27-46,55-62,64H,12-19,21H2,1-11H3,(H,65,66,67);/q;+1/p-1/t22-,23-,24-,25-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-;/m1./s1
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H]([C@@H](CO[C@H]4O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@H]7C6=C[C@@H]([C@@]89[C@]7(CC[C@@]8([C@](OC9=O)(C)[C@@H]1CCC(O1)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)C)C)O)O)OC)O.[Na+]
Cas Id
Ob Score
Mol Logp
-3.5473
Num H Donors
9
Num H Acceptors
25
Num Rotatable Bonds
12
Drug Likeness
0.0230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Holothurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Holothurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
holothurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11029-72-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
11029-72-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID9071688
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9071688
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70149197
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70149197
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

11029-72-4DTXCID9071688DTXSID70149197

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029473
Tcmid
24026
Pub Chem
56842186
Tcmbank
TCMBANKIN029133

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C54H86O25S.Na/c1-22-32(56)40(68-11)37(61)44(70-22)75-41-33(57)23(2)71-45(38(41)62)74-39-24(3)72-43(36(60)35(39)59)76-42-34(58)27(79-80(65,66)67)21-69-46(42)73-30-15-17-50(8)26-20-29(55)54-47(63)78-52(10,31-14-16-48(4,5)77-31)53(54,64)19-18-51(54,9)25(26)12-13-28(50)49(30,6)7;/h20,22-25,27-46,55-62,64H,12-19,21H2,1-11H3,(H,65,66,67);/q;+1/p-1/t22-,23-,24-,25-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-;/m1./s1
Mol Wt
1189.306
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC5CCC6(C(C5(C)C)CCC7C6=CC(C89C7(CCC8(C(OC9=O)(C)C1CCC(O1)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)C)C)O)O)OC)O.[Na+]
Mol Log P
-3.547300000000001
In Ch Ikey
MAWWITJOQDJRJF-ADBICINLSA-M
Num Hdonors
9
Drug Likeness
0.023
Num Hacceptors
25
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H]([C@@H](CO[C@H]4O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@H]7C6=C[C@@H]([C@@]89[C@]7(CC[C@@]8([C@](OC9=O)(C)[C@@H]1CCC(O1)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)C)C)O)O)OC)O.[Na+]
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC5CCC6(C(C5(C)C)CCC7C6=CC(C89C7(CCC8(C(OC9=O)(C)C1CCC(O1)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)C)C)O)O)OC)O.[Na+]
Herb Alias Names
DTXSID7014919711029-72-4DTXCID9071688
Molecular Weight
1189.3 g/mol
Molecular Formula
C54H85NaO25S
Molecular Formula
C54H85NaO25S
Num Rotatable Bonds
12