ITCMDBv1
IngredientID 15132

Convallamarogen-1-o-alpha-l-rhamnopyranosyl(1→2)-beta-d-xylopyranoside

C38H60O12

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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: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15132
Core Entity Id
19985
Source Entity Count
1
Preferred Name
Convallamarogen-1-o-alpha-l-rhamnopyranosyl(1→2)-beta-d-xylopyranoside
Name En
Pubchem Id
74538724
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(=C)CO8
Molecular Formula
C38H60O12
Molecular Weight
708.8860
Inchikey
DIHLFAYWMOVABF-YMIDCCHDSA-N
Inchi
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h18-35,39-44H,1,6-16H2,2-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4([C@H](C[C@H](C5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CCC(=C)CO8
Cas Id
Ob Score
Mol Logp
1.9998
Num H Donors
6
Num H Acceptors
12
Num Rotatable Bonds
4
Drug Likeness
0.2350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Convallamarogen-1-O--alpha-L-rhamnopyranosyl(1->2)--beta-D-xylopyra-noside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Convallamarogen-1-o-alpha-l-rhamnopyranosyl(1→2)-beta-d-xylopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Convallamarogen-1-o-alpha-l-rhamnopyranosyl(1→2)-beta-d-xylopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Convallamarogen-1-O--alpha-L-rhamnopyranosyl(1->2)--beta-D-xylopyra-noside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021394
Npass
NPC80212
Tcmid
4007
Pub Chem
74538724
Etcm Ingredient
Convallamarogen-1-O--alpha-L-rhamnopyranosyl(1->2)--beta-D-xylopyra-noside
Itcmdb Generated
ITX-INGREDIENT-6815C124231F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h18-35,39-44H,1,6-16H2,2-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1
Mol Wt
708.886
Mol Log P
1.999800000000002
In Ch Ikey
DIHLFAYWMOVABF-YMIDCCHDSA-N
Num Hdonors
6
Drug Likeness
0.235
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4([C@H](C[C@H](C5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CCC(=C)CO8
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(=C)CO8
Molecular Weight
708.410
Molecular Formula
C38H60O12
Molecular Formula
C38H60O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.767
Quantitative Estimate Of Drug Likeness（Qed）
0.235