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
- 2710
- Core Entity Id
- 6200
- Source Entity Count
- 1
- Preferred Name
- Massonianoside d
- Name En
- Pubchem Id
- 101165147
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(OC3=C(C=C(C=C23)CCCO)OC)C4=CC(=C(C=C4)O)OC)O)O)O
- Molecular Formula
- C25H32O11
- Molecular Weight
- 508.5200
- Inchikey
- FQDMAUIPHMDBJV-DJSGBOIRSA-N
- Inchi
- InChI=1S/C25H32O11/c1-33-18-9-13(4-5-17(18)34-25-22(32)21(31)20(30)19(11-28)35-25)23-15(10-27)14-7-12(3-2-6-26)8-16(29)24(14)36-23/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3/t15-,19+,20+,21-,22+,23+,25+/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2860
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2s,3r)-2,3-dihydro-7-hydroxy-2-(4'-hydroxy-3'-methoxyphenyl)-3-hydroxymethyl-5-benzo-furanpropanol 4'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3r)-2,3-dihydro-7-hydroxy-2-(4'-hydroxy-3'-methoxyphenyl)-3-hydroxymethyl-5-benzo-furanpropanol 4'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Massonianoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Massonianoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Massonianoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
massonianoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
85115-04-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
85115-04-4
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8560
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8560
Role
alias
Source
HERB_v2
Preferred
No
Name
Massonianoside D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Massonianoside D
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2s,3r)-2,3-dihydro-7-hydroxy-2-(4'-hydroxy-3'-methoxyphenyl)-3-hydroxymethyl-5-benzo-furanpropanol 4'-o-beta-d-glucopyranoside85115-04-4FS-8560
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006622HBIN034533
Tcmid
135795634
Pub Chem
101165147
Tcmbank
TCMBANKIN039799
Etcm Ingredient
Massonianoside D
Itcmdb Generated
ITX-INGREDIENT-B1F61B38FB46
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H32O11/c1-33-18-9-13(4-5-17(18)34-25-22(32)21(31)20(30)19(11-28)35-25)23-15(10-27)14-7-12(3-2-6-26)8-16(29)24(14)36-23/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3/t15-,19+,20+,21-,22+,23+,25+/m0/s1
Mol Wt
508.5200000000002
Smiles
CC1C(C(C(C(O1)OCC2C(OC3=C(C=C(C=C23)CCCO)OC)C4=CC(=C(C=C4)O)OC)O)O)O
Mol Log P
-0.2859999999999994
In Ch Ikey
FQDMAUIPHMDBJV-DJSGBOIRSA-N
Mol2 Path
/TCM_database/2007_3d_all/13586.mol2
Reference
2462
Num Hdonors
7
Drug Likeness
0.237
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Massonianoside D85115-04-4FS-8560
Molecular Weight
506.220
Molecular Formula
C26H34O10
Molecular Formula
C26H34O10
Molecular Formula
C25H32O11
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.101
Quantitative Estimate Of Drug Likeness（Qed）
0.338