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
- 22699
- Core Entity Id
- 28415
- Source Entity Count
- 1
- Preferred Name
- (?)-isolariciresinol-3alpha-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 71262500
- Smiles Canonical
- CC(C(C(=O)N1C2CCCC2CC1C3=NC=C(N3)C4=CC5=C(C=C4)OC6=C(O5)C=CC(=C6)C7=CN=C(N7)C8CC9CCCC9N8C(=O)C(C(C)OC)NC(=O)OC)NC(=O)OC)OC
- Molecular Formula
- C46H56N8O10
- Molecular Weight
- 881.0000
- Inchikey
- FXDUTVCXALFBMF-LPKVUTHNSA-N
- Inchi
- InChI=1S/C46H56N8O10/c1-23(59-3)39(51-45(57)61-5)43(55)53-31-11-7-9-27(31)17-33(53)41-47-21-29(49-41)25-13-15-35-37(19-25)63-36-16-14-26(20-38(36)64-35)30-22-48-42(50-30)34-18-28-10-8-12-32(28)54(34)44(56)40(24(2)60-4)52-46(58)62-6/h13-16,19-24,27-28,31-34,39-40H,7-12,17-18H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t23-,24-,27-,28+,31?,32+,33+,34+,39+,40+/m1/s1
- Isomeric Smiles
- C[C@H]([C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)OC6=C(O5)C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@H]9CCCC9N8C(=O)[C@H]([C@@H](C)OC)NC(=O)OC)NC(=O)OC)OC
- Cas Id
- Ob Score
- 3.8330
- Mol Logp
- 6.7680
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-isolariciresinol-3alpha-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-isolariciresinol-3alpha-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
SCHEMBL14705247
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14705247
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-isolariciresinol-3alpha-o-beta-d-glucopyranosideSCHEMBL14705247
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030850HBIN030851
Tcmid
11477
Tcmsp
MOL012079
Sym Map
SMIT12885
Pub Chem
71262500
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H56N8O10/c1-23(59-3)39(51-45(57)61-5)43(55)53-31-11-7-9-27(31)17-33(53)41-47-21-29(49-41)25-13-15-35-37(19-25)63-36-16-14-26(20-38(36)64-35)30-22-48-42(50-30)34-18-28-10-8-12-32(28)54(34)44(56)40(24(2)60-4)52-46(58)62-6/h13-16,19-24,27-28,31-34,39-40H,7-12,17-18H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t23-,24-,27-,28+,31?,32+,33+,34+,39+,40+/m1/s1
Mol Wt
880.9999999999999
Mol Log P
6.768000000000006
In Ch Ikey
FXDUTVCXALFBMF-LPKVUTHNSA-N
Ob Score
3.833
Num Hdonors
4
Drug Likeness
0.102
Num Hacceptors
12
Isomeric Smiles
C[C@H]([C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)OC6=C(O5)C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@H]9CCCC9N8C(=O)[C@H]([C@@H](C)OC)NC(=O)OC)NC(=O)OC)OC
Canonical Smiles
CC(C(C(=O)N1C2CCCC2CC1C3=NC=C(N3)C4=CC5=C(C=C4)OC6=C(O5)C=CC(=C6)C7=CN=C(N7)C8CC9CCCC9N8C(=O)C(C(C)OC)NC(=O)OC)NC(=O)OC)OC
Herb Alias Names
SCHEMBL14705247
Molecular Formula
C46H56N8O10
Num Rotatable Bonds
12