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
- 24300
- Core Entity Id
- 30196
- Source Entity Count
- 1
- Preferred Name
- Laxiflorin m
- Name En
- Laxiflorin M
- Pubchem Id
- 12967179
- Smiles Canonical
- CC(=O)OC1C(=C)C2(CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O)O
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- SKMNKANUBIXNBF-UEVALPNXSA-N
- Inchi
- InChI=1S/C22H28O7/c1-10-18(29-11(2)23)21-8-20(10,27)6-5-12(21)22-9-28-14(7-13(22)24)19(3,4)16(22)15(25)17(21)26/h12,14-16,18,25,27H,1,5-9H2,2-4H3/t12-,14-,15+,16-,18-,20+,21-,22-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C(=C)[C@@]2(CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9495
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laxiflorin m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Laxiflorin m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
laxiflorin m
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecan-7-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
481649-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
481649-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517331
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517331
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecan-7-yl) acetate481649-66-5CHEMBL517331[(1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032786
Npass
NPC40608
Tcmid
12585
Pub Chem
12967179
Tcmbank
TCMBANKIN047992
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-10-18(29-11(2)23)21-8-20(10,27)6-5-12(21)22-9-28-14(7-13(22)24)19(3,4)16(22)15(25)17(21)26/h12,14-16,18,25,27H,1,5-9H2,2-4H3/t12-,14-,15+,16-,18-,20+,21-,22-/m1/s1
Mol Wt
404.4590000000002
Smiles
CC(=O)OC1C(=C)C2(CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O)O
Mol Log P
0.9495
In Ch Ikey
SKMNKANUBIXNBF-UEVALPNXSA-N
Mol2 Path
/TCM_database/2007_3d_all/12590.mol2
Reference
4668
Num Hdonors
2
Drug Likeness
0.495
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@@H]1C(=C)[C@@]2(CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O)O
Canonical Smiles
CC(=O)OC1C(=C)C2(CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O)O
Herb Alias Names
((1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecan-7-yl) acetate[(1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetateCHEMBL517331481649-66-5
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
1