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
- 17835
- Core Entity Id
- 22997
- Source Entity Count
- 1
- Preferred Name
- Ecdysterone-22-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 102210229
- Smiles Canonical
- CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
- Molecular Formula
- C33H54O12
- Molecular Weight
- 642.7830
- Inchikey
- OYLAWXRQIJWVHG-SQFUCQSQSA-N
- Inchi
- InChI=1S/C33H54O12/c1-29(2,41)9-8-24(45-28-27(40)26(39)25(38)22(15-34)44-28)32(5,42)23-7-11-33(43)17-12-19(35)18-13-20(36)21(37)14-30(18,3)16(17)6-10-31(23,33)4/h12,16,18,20-28,34,36-43H,6-11,13-15H2,1-5H3/t16-,18-,20+,21-,22+,23-,24+,25+,26-,27+,28-,30+,31+,32+,33+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3218
- Num H Donors
- 9
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ecdysterone-22-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ecdysterone-22-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024787
Npass
NPC126338
Tcmid
6681
Pub Chem
102210229
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H54O12/c1-29(2,41)9-8-24(45-28-27(40)26(39)25(38)22(15-34)44-28)32(5,42)23-7-11-33(43)17-12-19(35)18-13-20(36)21(37)14-30(18,3)16(17)6-10-31(23,33)4/h12,16,18,20-28,34,36-43H,6-11,13-15H2,1-5H3/t16-,18-,20+,21-,22+,23-,24+,25+,26-,27+,28-,30+,31+,32+,33+/m0/s1
Mol Wt
642.7830000000007
Mol Log P
-0.3217999999999974
In Ch Ikey
OYLAWXRQIJWVHG-SQFUCQSQSA-N
Num Hdonors
9
Drug Likeness
0.166
Num Hacceptors
12
Isomeric Smiles
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Canonical Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Molecular Formula
C33H54O12
Num Rotatable Bonds
8