Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22182
- Core Entity Id
- 27839
- Source Entity Count
- 1
- Preferred Name
- Insularoside
- Name En
- Pubchem Id
- 100926586
- Smiles Canonical
- CC=C1C2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(CCOC(=O)C2=COC1OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)C=C4
- Molecular Formula
- C38H46O18
- Molecular Weight
- 790.7680
- Inchikey
- HSKJIGQLAWRQNO-LOBGWSGCSA-N
- Inchi
- InChI=1S/C38H46O18/c1-2-21-22-14-28(42)49-11-10-19-5-8-24(41)25(13-19)52-20-6-3-18(4-7-20)9-12-50-35(48)23(22)17-51-36(21)56-38-33(47)34(30(44)27(16-40)54-38)55-37-32(46)31(45)29(43)26(15-39)53-37/h2-8,13,17,22,26-27,29-34,36-41,43-47H,9-12,14-16H2,1H3/b21-2+/t22-,26+,27+,29+,30+,31-,32+,33+,34-,36-,37-,38-/m0/s1
- Isomeric Smiles
- C/C=C/1\[C@@H]2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(CCOC(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C=C4
- Cas Id
- Ob Score
- Mol Logp
- -0.7970
- Num H Donors
- 8
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Insularoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Insularoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030200
Npass
NPC33008
Tcmid
110863131732325
Pub Chem
100926586
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H46O18/c1-2-21-22-14-28(42)49-11-10-19-5-8-24(41)25(13-19)52-20-6-3-18(4-7-20)9-12-50-35(48)23(22)17-51-36(21)56-38-33(47)34(30(44)27(16-40)54-38)55-37-32(46)31(45)29(43)26(15-39)53-37/h2-8,13,17,22,26-27,29-34,36-41,43-47H,9-12,14-16H2,1H3/b21-2+/t22-,26+,27+,29+,30+,31-,32+,33+,34-,36-,37-,38-/m0/s1
Mol Wt
790.7680000000007
Mol Log P
-0.7969999999999986
In Ch Ikey
HSKJIGQLAWRQNO-LOBGWSGCSA-N
Num Hdonors
8
Drug Likeness
0.132
Num Hacceptors
18
Isomeric Smiles
C/C=C/1\[C@@H]2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(CCOC(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C=C4
Canonical Smiles
CC=C1C2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(CCOC(=O)C2=COC1OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)C=C4
Molecular Formula
C38H46O18
Num Rotatable Bonds
6