Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 72534
- Core Entity Id
- 135183
- Source Entity Count
- 1
- Preferred Name
- hexasaccharide
- Name En
- Pubchem Id
- 3082034
- Smiles Canonical
- CC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)CO)O)O
- Molecular Formula
- C66H104N6O49
- Molecular Weight
- 1764.5800
- Inchikey
- QHXJHQUGUOEOLW-YZIYJOPFSA-N
- Inchi
- InChI=1S/C48H80N6O31/c1-13(60)49-25-36(71)31(66)19(7-55)76-43(25)75-12-24-40(82-44-26(50-14(2)61)37(72)32(67)20(8-56)77-44)42(84-46-28(52-16(4)63)39(74)34(69)22(10-58)79-46)30(54-18(6)65)48(81-24)85-47-29(53-17(5)64)41(35(70)23(11-59)80-47)83-45-27(51-15(3)62)38(73)33(68)21(9-57)78-45/h19-48,55-59,66-74H,7-12H2,1-6H3,(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,65)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -11.1000
- Num H Donors
- 20
- Num H Acceptors
- 31
- Num Rotatable Bonds
- 22
- Drug Likeness
- Polar Surface Area
- 559.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
hexasaccharide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
hexasaccharide
Itcmdb Generated
ITX-INGREDIENT-89A9936E275B
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
1764.580
Molecular Formula
C66H104N6O49
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.027