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
- 5273
- Core Entity Id
- 9049
- Source Entity Count
- 1
- Preferred Name
- (3r,9s)-megastigman-5-en-3,9-diol-3-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 10904843
- Smiles Canonical
- CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)O
- Molecular Formula
- C19H34O7
- Molecular Weight
- 374.4740
- Inchikey
- UJRMJTIXXKZFGB-AHDKKFSPSA-N
- Inchi
- InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1
- Isomeric Smiles
- CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4690
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3r,9s)-megastigman-5-en-3,9-diol-3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,9s)-megastigman-5-en-3,9-diol-3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
linarionoside Ａ;linarionoside a;(3r,9s)-megastigman-5-en-3,9-diol-3-o-β-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL2407700
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2407700
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
linarionoside Ａ;linarionoside a;(3r,9s)-megastigman-5-en-3,9-diol-3-o-β-d-glucopyranosideCHEMBL2407700
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009577HBIN033287
Npass
NPC16090
Tcmid
13636
Pub Chem
10904843
Tcmbank
TCMBANKIN059707
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1
Mol Wt
374.4740000000002
Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)O
Mol Log P
0.4689999999999999
In Ch Ikey
UJRMJTIXXKZFGB-AHDKKFSPSA-N
Num Hdonors
5
Drug Likeness
0.429
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O
Canonical Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)O
Herb Alias Names
CHEMBL2407700
Molecular Formula
C19H34O7
Molecular Formula
C19H34O7
Num Rotatable Bonds
6