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
- 4612
- Core Entity Id
- 8316
- Source Entity Count
- 1
- Preferred Name
- 3-methoxyarctii-4''-o-beta-d-xyloside
- Name En
- Pubchem Id
- 6325619
- Smiles Canonical
- COC1=C(C=C(C=C1)CC2(COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(CO4)O)O)O)OC)OC)OC
- Molecular Formula
- C27H34O11
- Molecular Weight
- 534.5580
- Inchikey
- QDFOCQGRYKXLDW-AHJYLSCTSA-N
- Inchi
- InChI=1S/C27H34O11/c1-32-19-7-6-16(11-21(19)33-2)12-27(35-4)14-37-25(31)17(27)9-15-5-8-20(22(10-15)34-3)38-26-24(30)23(29)18(28)13-36-26/h5-8,10-11,17-18,23-24,26,28-30H,9,12-14H2,1-4H3/t17-,18-,23+,24-,26+,27+/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)C[C@@]2(COC(=O)[C@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.8736
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-methoxyarctii-4''-o-beta-d-xyloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxyarctii-4''-o-beta-d-xyloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008818
Tcmid
13834
Pub Chem
6325619
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O11/c1-32-19-7-6-16(11-21(19)33-2)12-27(35-4)14-37-25(31)17(27)9-15-5-8-20(22(10-15)34-3)38-26-24(30)23(29)18(28)13-36-26/h5-8,10-11,17-18,23-24,26,28-30H,9,12-14H2,1-4H3/t17-,18-,23+,24-,26+,27+/m1/s1
Mol Wt
534.5580000000001
Mol Log P
0.873599999999999
In Ch Ikey
QDFOCQGRYKXLDW-AHJYLSCTSA-N
Num Hdonors
3
Drug Likeness
0.374
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=C(C=C1)C[C@@]2(COC(=O)[C@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OC)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)CC2(COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(CO4)O)O)O)OC)OC)OC
Molecular Formula
C27H34O11
Num Rotatable Bonds
10