Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29524
- Core Entity Id
- 35999
- Source Entity Count
- 1
- Preferred Name
- Peruvoside
- Name En
- Pubchem Id
- 12314120
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)O
- Molecular Formula
- C30H44O9
- Molecular Weight
- 548.6730
- Inchikey
- PMTSPAGBAFCORP-HBUONDEYSA-N
- Inchi
- InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/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](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O
- Cas Id
- 1182-87-2
- Ob Score
- Mol Logp
- 2.2892
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Peruvoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peruvoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peruvoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
peruvoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1182-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1182-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannogenin thevetoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannogenin thevetoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 214-659-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 214-659-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Encordin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Encordin
Role
alias
Source
HERB_v2
Preferred
No
Name
PERUVOSIDE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
PERUVOSIDE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PERUVOSIDE [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PERUVOSIDE [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
Peruvosid
Role
alias
Source
HERB_v2
Preferred
No
Name
Peruvosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-CT36KGC6A6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CT36KGC6A6
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde1182-87-2Cannogenin thevetosideEINECS 214-659-9EncordinPERUVOSIDE [MI]PERUVOSIDE [WHO-DD]PeruvosidUNII-CT36KGC6A6
Cross References
Trusted external identifiers retained for this final record.
Cas
1182-87-2
Herb
HBIN039337
Tcmid
16988
Tcm Id
1324616913193323247
Pub Chem
12314120134687896
Tcmbank
TCMBANKIN025931
Etcm Ingredient
Peruvoside
Itcmdb Generated
ITX-INGREDIENT-949B885D84EB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1
Mol Wt
548.6730000000003
Cas Id
1182-87-2
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)O
Mol Log P
2.289200000000001
In Ch Ikey
PMTSPAGBAFCORP-HBUONDEYSA-N
Num Hdonors
3
Drug Likeness
0.269
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(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)O
Herb Alias Names
EncordinPeruvosid1182-87-2Cannogenin thevetosideUNII-CT36KGC6A6PERUVOSIDE [MI]EINECS 214-659-9(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehydePERUVOSIDE [WHO-DD]
Molecular Weight
548.300
Molecular Weight
548.66
Molecular Formula
C30H44O9
Molecular Formula
C30H44O9
Molecular Formula
C30H44O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.892
Quantitative Estimate Of Drug Likeness（Qed）
0.322