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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38762
- Core Entity Id
- 67685
- Source Entity Count
- 1
- Preferred Name
- 15-o-beta-d-glucopyranosyl-11beta,13-dihydro-urospermal a
- Name En
- Pubchem Id
- 101024172
- Smiles Canonical
- CC1C2C(CC(=CCCC(=CC2OC1=O)COC3C(C(C(C(O3)CO)O)O)O)C=O)O
- Molecular Formula
- C21H30O10
- Molecular Weight
- 442.4610
- Inchikey
- VZMMGHGZQILYKR-QPZBHMPSSA-N
- Inchi
- InChI=1S/C21H30O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,10,13-19,21,23-27H,2,4-5,8-9H2,1H3/b11-3+,12-6+/t10-,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H](C/C(=C\CC/C(=C\[C@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4229
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15-o-beta-d-glucopyranosyl-11beta,13-dihydro-urospermal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-o-beta-d-glucopyranosyl-11beta,13-dihydro-urospermal a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001706
Tcmid
8614
Pub Chem
101024172
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,10,13-19,21,23-27H,2,4-5,8-9H2,1H3/b11-3+,12-6+/t10-,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1
Mol Wt
442.4610000000001
Mol Log P
-1.422899999999999
In Ch Ikey
VZMMGHGZQILYKR-QPZBHMPSSA-N
Num Hdonors
5
Drug Likeness
0.194
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](C/C(=C\CC/C(=C\[C@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O)O
Canonical Smiles
CC1C2C(CC(=CCCC(=CC2OC1=O)COC3C(C(C(C(O3)CO)O)O)O)C=O)O
Molecular Formula
C21H30O10
Num Rotatable Bonds
5