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
- 40096
- Core Entity Id
- 80087
- Source Entity Count
- 1
- Preferred Name
- 20beta-ecdysterone 2-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 102210228
- Smiles Canonical
- CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)OC5C(C(C(C(O5)CO)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
- Molecular Formula
- C33H54O12
- Molecular Weight
- 642.7830
- Inchikey
- KUHPYTJXVKKPHR-RVRQMSSNSA-N
- Inchi
- InChI=1S/C33H54O12/c1-29(2,41)9-8-24(37)32(5,42)23-7-11-33(43)17-12-19(35)18-13-20(36)21(14-30(18,3)16(17)6-10-31(23,33)4)44-28-27(40)26(39)25(38)22(15-34)45-28/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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)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
20beta-ecdysterone 2-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20beta-ecdysterone 2-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003389
Tcmid
6679
Pub Chem
102210228
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H54O12/c1-29(2,41)9-8-24(37)32(5,42)23-7-11-33(43)17-12-19(35)18-13-20(36)21(14-30(18,3)16(17)6-10-31(23,33)4)44-28-27(40)26(39)25(38)22(15-34)45-28/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
642.7830000000004
Mol Log P
-0.3217999999999976
In Ch Ikey
KUHPYTJXVKKPHR-RVRQMSSNSA-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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
Canonical Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)OC5C(C(C(C(O5)CO)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
Molecular Formula
C33H54O12
Num Rotatable Bonds
8