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
- 25656
- Core Entity Id
- 31711
- Source Entity Count
- 1
- Preferred Name
- Marginatoside b
- Name En
- Pubchem Id
- 101647900
- Smiles Canonical
- CC(=O)OC1COC(C(C1O)O)OC2CC3C(=CC2(C)C=C)CCC4C3(CCC(C4(C)C)OC5C(C(C(O5)CO)O)O)C
- Molecular Formula
- C32H50O11
- Molecular Weight
- 610.7410
- Inchikey
- YCGSCIAVSIGKCJ-CQSHPUCBSA-N
- Inchi
- InChI=1S/C32H50O11/c1-7-31(5)13-17-8-9-21-30(3,4)22(42-29-27(38)24(35)19(14-33)41-29)10-11-32(21,6)18(17)12-23(31)43-28-26(37)25(36)20(15-39-28)40-16(2)34/h7,13,18-29,33,35-38H,1,8-12,14-15H2,2-6H3/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,31+,32+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]2C[C@@H]3C(=C[C@]2(C)C=C)CC[C@H]4[C@]3(CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.5805
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marginatoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marginatoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marginatoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
marginatoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034485
Tcmid
13555
Pub Chem
101647900
Tcmbank
TCMBANKIN035059
Etcm Ingredient
Marginatoside B
Itcmdb Generated
ITX-INGREDIENT-CE124404E66B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H50O11/c1-7-31(5)13-17-8-9-21-30(3,4)22(42-29-27(38)24(35)19(14-33)41-29)10-11-32(21,6)18(17)12-23(31)43-28-26(37)25(36)20(15-39-28)40-16(2)34/h7,13,18-29,33,35-38H,1,8-12,14-15H2,2-6H3/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,31+,32+/m1/s1
Mol Wt
610.7410000000006
Smiles
CC(=O)OC1COC(C(C1O)O)OC2CC3C(=CC2(C)C=C)CCC4C3(CCC(C4(C)C)OC5C(C(C(O5)CO)O)O)C
Mol Log P
1.5805
In Ch Ikey
YCGSCIAVSIGKCJ-CQSHPUCBSA-N
Num Hdonors
5
Drug Likeness
0.21
Num Hacceptors
11
Isomeric Smiles
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]2C[C@@H]3C(=C[C@]2(C)C=C)CC[C@H]4[C@]3(CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)C
Canonical Smiles
CC(=O)OC1COC(C(C1O)O)OC2CC3C(=CC2(C)C=C)CCC4C3(CCC(C4(C)C)OC5C(C(C(O5)CO)O)O)C
Molecular Weight
610.340
Molecular Weight
610.7 g/mol
Molecular Formula
C32H50O11
Molecular Formula
C32H50O11
Molecular Formula
C32H50O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.214
Quantitative Estimate Of Drug Likeness（Qed）
0.210