ITCMDBv1
IngredientID 11042

Antioside

C29H44O10

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11042
Core Entity Id
15437
Source Entity Count
1
Preferred Name
Antioside
Name En
Pubchem Id
441843
Smiles Canonical
CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O
Molecular Formula
C29H44O10
Molecular Weight
552.6610
Inchikey
VRDSLDHRGHMDAC-KDCJLTIJSA-N
Inchi
InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O
Cas Id
Ob Score
Mol Logp
0.5418
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.2150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Alpha-antioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-antioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Antioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Antioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
α-antioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
见血封喉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN XUE FENG HOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Antiaris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-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]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-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]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3981-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3981-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANTIOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANTIOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Antiogenin 3-O-alpha-L-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antiogenin 3-O-alpha-L-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28373
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28373
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2419855
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2419855
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60960373
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60960373
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Antiosid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Antiosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Antioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Antioside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Alpha-antiosideα-antioside见血封喉JIAN XUE FENG HOUCommon Antiaris3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-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]phenanthren-17-yl]-2H-furan-5-one3981-16-63beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolideAntiogenin 3-O-alpha-L-rhamnosideCHEBI:28373CHEMBL2419855DTXSID60960373alpha-Antiosid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015382HBIN016379
Npass
NPC77319
Tcmid
14611462
Tcm Id
214862161467386967
Pub Chem
441843
Tcmbank
TCMBANKIN019749TCMBANKIN051875TCMBANKIN060255
Etcm Ingredient
Antioside
Itcmdb Generated
ITX-INGREDIENT-2015A9AAF4D8ITX-INGREDIENT-5B989424210BITX-INGREDIENT-5C015C3FF699

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
Mol Wt
552.6610000000005
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O[C@@]1([H])(O[H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]([H])(C3=C([H])C(=O)OC3([H] )[H])C([H])([H])C4([H])[H])[C@]45O[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6(O[H])C2([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]
Mol Log P
0.5418000000000007
In Ch Ikey
VRDSLDHRGHMDAC-KDCJLTIJSA-N
Tcm Name
见血封喉
Tcm Name2
JIAN XUE FENG HOU
Mol2 Path
/TCM_database/2003_3d_all/535.mol2/TCM_database/2007_3d_all/01462.mol2
Reference
660661
Num Hdonors
6
Tcm Name En
Common Antiaris
Drug Likeness
0.215
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O
Herb Alias Names
ANTIOSIDE3981-16-6Antiogenin 3-O-alpha-L-rhamnoside3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-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]phenanthren-17-yl]-2H-furan-5-oneCHEBI:283733beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolidealpha-AntiosidCHEMBL2419855DTXSID60960373
Molecular Weight
552.290
Molecular Weight
552.7 g/mol
Molecular Formula
C29H44O10
Molecular Formula
C29H44O10C30H46O10
Molecular Formula
C29H44O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.273