Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25697
- Core Entity Id
- 31757
- Source Entity Count
- 1
- Preferred Name
- (?)-massoniresinol 4'-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11124517
- Smiles Canonical
- COC1=C(C=CC(=C1)CC2(COC(C2(CO)O)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
- Molecular Formula
- C26H34O13
- Molecular Weight
- 554.5450
- Inchikey
- LKGFEKMPODZEFI-DMIPQKQBSA-N
- Inchi
- InChI=1S/C26H34O13/c1-35-17-7-13(3-5-15(17)29)9-25(33)12-37-23(26(25,34)11-28)14-4-6-16(18(8-14)36-2)38-24-22(32)21(31)20(30)19(10-27)39-24/h3-8,19-24,27-34H,9-12H2,1-2H3/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6434
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-massoniresinol 4''-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-massoniresinol 4'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEMBL488526
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL488526
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-massoniresinol 4''-o-beta-d-glucopyranosideCHEMBL488526
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034536HBIN034537
Npass
NPC46092
Tcmid
1358213583
Pub Chem
1112451711757377
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O13/c1-35-17-7-13(3-5-15(17)29)9-25(33)12-37-23(26(25,34)11-28)14-4-6-16(18(8-14)36-2)38-24-22(32)21(31)20(30)19(10-27)39-24/h3-8,19-24,27-34H,9-12H2,1-2H3/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1InChI=1S/C26H34O13/c1-35-17-8-14(4-5-15(17)29)23-26(34,11-28)25(33,12-37-23)9-13-3-6-16(18(7-13)36-2)38-24-22(32)21(31)20(30)19(10-27)39-24/h3-8,19-24,27-34H,9-12H2,1-2H3/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1
Mol Wt
554.5450000000003
Mol Log P
-1.643399999999999-1.6434
In Ch Ikey
LKGFEKMPODZEFI-DMIPQKQBSA-NLTWSTSXCASUIMQ-DMIPQKQBSA-N
Num Hdonors
8
Drug Likeness
0.175
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OCOC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O
Canonical Smiles
COC1=C(C=CC(=C1)CC2(COC(C2(CO)O)C3=CC(=C(C=C3)O)OC)O)OC4C(C(C(C(O4)CO)O)O)OCOC1=C(C=CC(=C1)CC2(COC(C2(CO)O)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
Molecular Formula
C26H34O13
Num Rotatable Bonds
9