ITCMDBv1
IngredientID 34096

Strospeside

C30H46O9

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34096
Core Entity Id
41094
Source Entity Count
1
Preferred Name
Strospeside
Name En
Pubchem Id
21636336
Smiles Canonical
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)O
Molecular Formula
C30H46O9
Molecular Weight
550.6890
Inchikey
CPFNIKYEDJFRAT-RVPZLBNISA-N
Inchi
InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O
Cas Id
Ob Score
Mol Logp
2.0810
Num H Donors
4
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.3070
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Strospeside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Strospeside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Strospeside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
strospeside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
109279-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
109279-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
595-21-1
Role
alias
Source
HERB_v2
Preferred
No
Name
595-21-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-14,16-dihydroxy-, (3beta,5beta,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-14,16-dihydroxy-, (3beta,5beta,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gitoxigenin 3-O-monodigitaloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Gitoxigenin 3-O-monodigitaloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gitoxigenin 3-o-beta-D-digitaloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gitoxigenin 3-o-beta-D-digitaloside
Role
alias
Source
HERB_v2
Preferred
No
Name
P5SQ9U79A5
Role
alias
Source
HERB_v2
Preferred
No
Name
P5SQ9U79A5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strospesid
Role
alias
Source
HERB_v2
Preferred
No
Name
Strospesid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P5SQ9U79A5
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P5SQ9U79A5
Role
alias
Source
HERB_v2
Preferred
No
Name
gitoxigenin 3-O-beta-D-digitalopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
gitoxigenin 3-O-beta-D-digitalopyranoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

109279-30-3595-21-1Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-14,16-dihydroxy-, (3beta,5beta,16beta)-Gitoxigenin 3-O-monodigitalosideGitoxigenin 3-o-beta-D-digitalosideP5SQ9U79A5StrospesidUNII-P5SQ9U79A5gitoxigenin 3-O-beta-D-digitalopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044997
Npass
NPC288816
Tcmid
20390
Pub Chem
21636336
Tcmbank
TCMBANKIN036247
Etcm Ingredient
Strospeside
Itcmdb Generated
ITX-INGREDIENT-81024BA20759

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1
Mol Wt
550.6890000000003
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)O
Mol Log P
2.081
In Ch Ikey
CPFNIKYEDJFRAT-RVPZLBNISA-N
Num Hdonors
4
Drug Likeness
0.307
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)O
Herb Alias Names
Gitoxigenin 3-O-monodigitalosideP5SQ9U79A5UNII-P5SQ9U79A5Gitoxigenin 3-o-beta-D-digitalosidegitoxigenin 3-O-beta-D-digitalopyranoside595-21-1109279-30-3Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-14,16-dihydroxy-, (3beta,5beta,16beta)-Strospesid
Molecular Weight
550.310
Molecular Weight
550.7 g/mol
Molecular Formula
C30H46O9
Molecular Formula
C30H46O9
Molecular Formula
C30H46O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.851
Quantitative Estimate Of Drug Likeness（Qed）
0.358