ITCMDBv1
IngredientID 29436

Peripalloside

C29H44O9

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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
29436
Core Entity Id
35904
Source Entity Count
1
Preferred Name
Peripalloside
Name En
Pubchem Id
19880
Smiles Canonical
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O
Molecular Formula
C29H44O9
Molecular Weight
536.6620
Inchikey
RAWRNCRYFFPACC-DETBBISXSA-N
Inchi
InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27+,28-,29-/m0/s1
Isomeric Smiles
CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O
Cas Id
Ob Score
Mol Logp
1.5710
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.2680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Peripalloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peripalloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peripalloside
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-beta,5-beta)-3-((6-Deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxycard-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-beta,5-beta)-3-((6-Deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxycard-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3981-14-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3981-14-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Card-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Card-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00960372
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00960372
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

见血封喉JIAN XUE FENG HOUCommon Antiaris(3-beta,5-beta)-3-((6-Deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxycard-20(22)-enolide3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide3981-14-4Card-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)-DTXSID00960372

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039244
Npass
NPC51898
Tcmid
16924
Pub Chem
19880
Tcmbank
TCMBANKIN040198

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27+,28-,29-/m0/s1
Mol Wt
536.6620000000005
Mol Log P
1.571
In Ch Ikey
RAWRNCRYFFPACC-DETBBISXSA-N
Tcm Name
见血封喉
Tcm Name2
JIAN XUE FENG HOU
Mol2 Path
/TCM_database/2007_3d_all/16937.mol2
Reference
3173
Num Hdonors
5
Tcm Name En
Common Antiaris
Drug Likeness
0.268
Num Hacceptors
9
Isomeric Smiles
CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)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
Herb Alias Names
3981-14-4(3-beta,5-beta)-3-((6-Deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxycard-20(22)-enolideCard-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)-DTXSID009603723-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide
Molecular Weight
536.7 g/mol
Molecular Formula
C29H44O9
Num Rotatable Bonds
3