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
- 25280
- Core Entity Id
- 31291
- Source Entity Count
- 1
- Preferred Name
- Lysidiside b
- Name En
- Pubchem Id
- 11156877
- Smiles Canonical
- CC(C)CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C23H34O14
- Molecular Weight
- 534.5110
- Inchikey
- KNIBQPBGVBVVHI-NDJRXSNLSA-N
- Inchi
- InChI=1S/C23H34O14/c1-8(2)3-10(26)15-11(27)4-9(34-22-20(32)18(30)16(28)13(6-24)36-22)5-12(15)35-23-21(33)19(31)17(29)14(7-25)37-23/h4-5,8,13-14,16-25,27-33H,3,6-7H2,1-2H3/t13-,14+,16-,17+,18+,19-,20-,21+,22-,23+/m1/s1
- Isomeric Smiles
- CC(C)CC(=O)C1=C(C=C(C=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0216
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lysidiside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lysidiside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lysidiside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034039
Tcmid
13255
Pub Chem
11156877
Tcmbank
TCMBANKIN045460
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H34O14/c1-8(2)3-10(26)15-11(27)4-9(34-22-20(32)18(30)16(28)13(6-24)36-22)5-12(15)35-23-21(33)19(31)17(29)14(7-25)37-23/h4-5,8,13-14,16-25,27-33H,3,6-7H2,1-2H3/t13-,14+,16-,17+,18+,19-,20-,21+,22-,23+/m1/s1
Mol Wt
534.5110000000003
Smiles
CC(C)CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Mol Log P
-3.021599999999997
In Ch Ikey
KNIBQPBGVBVVHI-NDJRXSNLSA-N
Mol2 Path
/TCM_database/2007_3d_all/13262.mol2
Reference
4086
Num Hdonors
9
Drug Likeness
0.143
Num Hacceptors
14
Isomeric Smiles
CC(C)CC(=O)C1=C(C=C(C=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
CC(C)CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula
C23H34O14
Molecular Formula
C23H34O14
Num Rotatable Bonds
9