ITCMDBv1
IngredientID 5347

Icariside b5

C19H32O8

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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: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5347
Core Entity Id
9132
Source Entity Count
1
Preferred Name
Icariside b5
Name En
Pubchem Id
118856009
Smiles Canonical
CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Molecular Formula
C19H32O8
Molecular Weight
388.4570
Inchikey
CZYPGTRKJFYXLT-SUHXYMONSA-N
Inchi
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3/t11-,13-,14-,15+,16-,17-,19-/m1/s1
Isomeric Smiles
CC1=CC(=O)CC([C@]1(CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
Cas Id
114226-08-3
Ob Score
Mol Logp
-0.3520
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.4160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3s,5s,6r,9r)-3-hydroxy-5,6-epoxy-beta-ionol-9-o-beta-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,5s,6r,9r)-3-hydroxy-5,6-epoxy-beta-ionol-9-o-beta-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Icariside b5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Icariside b5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
icariside B5
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
icariside b5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4-Hydroxy-3,5,5-trimethyl-4-((R)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)cyclohex-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4-Hydroxy-3,5,5-trimethyl-4-((R)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)cyclohex-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
114226-08-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
114226-08-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763300
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763300
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blumenol B 9-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blumenol B 9-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181563
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181563
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3326713
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3326713
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385777-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385777-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
icariside B5
Role
alias
Source
HERB_v2
Preferred
No
Name
icariside B5
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3s,5s,6r,9r)-3-hydroxy-5,6-epoxy-beta-ionol-9-o-beta-glucopyranoside(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one(S)-4-Hydroxy-3,5,5-trimethyl-4-((R)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)cyclohex-2-enone114226-08-3AKOS040763300Blumenol B 9-O-glucosideCHEBI:181563CHEMBL3326713NCGC00385777-01

Cross References

Trusted external identifiers retained for this final record.

Cas
114226-08-3
Herb
HBIN009671HBIN029942
Npass
NPC223834
Tcmid
1008437690
Tcm Id
3490
Pub Chem
11885600914135399
Tcmbank
TCMBANKIN000438TCMBANKIN059886
Etcm Ingredient
icariside B5
Itcmdb Generated
ITX-INGREDIENT-3EB42D077FA9

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3/t11-,13-,14-,15+,16-,17-,19-/m1/s1
Mol Wt
388.4570000000002
Smiles
CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Mol Log P
-0.3519999999999999
In Ch Ikey
CZYPGTRKJFYXLT-SUHXYMONSA-N
Num Hdonors
5
Drug Likeness
0.416
Num Hacceptors
8
Isomeric Smiles
CC1=CC(=O)CC([C@]1(CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
Canonical Smiles
CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Herb Alias Names
icariside B5Blumenol B 9-O-glucoside114226-08-3CHEMBL3326713CHEBI:181563AKOS040763300NCGC00385777-01(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one(S)-4-Hydroxy-3,5,5-trimethyl-4-((R)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)cyclohex-2-enone
Molecular Weight
388.210
Molecular Weight
388.45
Molecular Formula
C19H32O8
Molecular Formula
C19H32O8
Molecular Formula
C19H32O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.416