IngredientID 34086

Strophalloside

C29H42O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34086
Core Entity Id: 41082
Source Entity Count: 1
Preferred Name: Strophalloside
Name En
Pubchem Id: 23618277
Smiles Canonical: CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
Molecular Formula: C29H42O10
Molecular Weight: 550.6450
Inchikey: HULMNSIAKWANQO-ABOSTDGNSA-N
Inchi: InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27+,28+,29+/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]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.7500
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.1920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Strophalloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Strophalloside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Strophalloside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

见血封喉

Role

TCM_name

Source

TCMBank

Preferred

Name

JIAN XUE FENG HOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Antiaris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401317296

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401317296

Role

alias

Source

itcmdb_public

Preferred

Name

NS00093806

Role

alias

Source

HERB_v2

Preferred

Name

NS00093806

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

见血封喉JIAN XUE FENG HOUCommon Antiaris(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeDTXSID401317296NS00093806

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN044985

Tcmid

20380

Pub Chem

23618277

Tcmbank

TCMBANKIN043702

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1

Mol Wt

550.6450000000006

Mol Log P

0.75

In Ch Ikey

HULMNSIAKWANQO-ABOSTDGNSA-N

Tcm Name

见血封喉

Tcm Name2

JIAN XUE FENG HOU

Mol2 Path

/TCM_database/2007_3d_all/20396.mol2

Reference

660

Num Hdonors

Tcm Name En

Common Antiaris

Drug Likeness

0.192

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O

Herb Alias Names

DTXSID401317296NS00093806(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Molecular Weight

550.6 g/mol

Molecular Formula

C29H42O10

Num Rotatable Bonds