Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25682
- Core Entity Id
- 31740
- Source Entity Count
- 1
- Preferred Name
- Marsdeoreophiside b
- Name En
- Pubchem Id
- 5319291
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)C=CC6=CC=CC=C6)O)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
- Molecular Formula
- C57H88O22
- Molecular Weight
- 1125.3090
- Inchikey
- UEBMTJYQCSZHAO-QWOUIMDWSA-N
- Inchi
- InChI=1S/C57H88O22/c1-28-47(77-42-25-36(69-8)48(29(2)72-42)78-52-46(64)50(70-9)49(30(3)73-52)79-51-45(63)44(62)43(61)37(27-58)75-51)35(68-7)24-41(71-28)74-34-18-19-53(5)33(23-34)17-20-56(66)38(53)26-39(76-40(60)16-15-32-13-11-10-12-14-32)54(6)55(65,31(4)59)21-22-57(54,56)67/h10-16,28-31,33-39,41-52,58-59,61-67H,17-27H2,1-9H3/b16-15+/t28-,29-,30-,31?,33?,34?,35+,36-,37-,38?,39?,41+,42+,43-,44+,45-,46-,47-,48-,49-,50+,51+,52+,53?,54?,55?,56?,57?/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)/C=C/C6=CC=CC=C6)O)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.3671
- Num H Donors
- 9
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marsdeoreophiside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marsdeoreophiside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
marsdeoreophiside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034517
Tcmid
13570
Pub Chem
5319291
Tcmbank
TCMBANKIN027715
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H88O22/c1-28-47(77-42-25-36(69-8)48(29(2)72-42)78-52-46(64)50(70-9)49(30(3)73-52)79-51-45(63)44(62)43(61)37(27-58)75-51)35(68-7)24-41(71-28)74-34-18-19-53(5)33(23-34)17-20-56(66)38(53)26-39(76-40(60)16-15-32-13-11-10-12-14-32)54(6)55(65,31(4)59)21-22-57(54,56)67/h10-16,28-31,33-39,41-52,58-59,61-67H,17-27H2,1-9H3/b16-15+/t28-,29-,30-,31?,33?,34?,35+,36-,37-,38?,39?,41+,42+,43-,44+,45-,46-,47-,48-,49-,50+,51+,52+,53?,54?,55?,56?,57?/m1/s1
Mol Wt
1125.309
Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)C=CC6=CC=CC=C6)O)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
Mol Log P
1.367100000000009
In Ch Ikey
UEBMTJYQCSZHAO-QWOUIMDWSA-N
Num Hdonors
9
Drug Likeness
0.064
Num Hacceptors
22
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)/C=C/C6=CC=CC=C6)O)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)C=CC6=CC=CC=C6)O)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
Molecular Formula
C57H88O22
Molecular Formula
C57H88O22
Num Rotatable Bonds
16