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
- 24293
- Core Entity Id
- 30188
- Source Entity Count
- 1
- Preferred Name
- Laxiflorin a
- Name En
- Pubchem Id
- 9974910
- Smiles Canonical
- CC1(C=CC(=O)C2(C1CO)COC(=O)C34C2CCC(C3)C(=C)C4O)C
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- XWWWPJOIGIRAMA-NBYFFJQISA-N
- Inchi
- InChI=1S/C20H26O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,12-14,16,21,23H,1,4-5,8-10H2,2-3H3/t12-,13-,14-,16?,19+,20+/m1/s1
- Isomeric Smiles
- CC1(C=CC(=O)[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.6366
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laxiflorin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Laxiflorin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
laxiflorin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032779
Tcmid
12578
Pub Chem
9974910
Tcmbank
TCMBANKIN044317
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,12-14,16,21,23H,1,4-5,8-10H2,2-3H3/t12-,13-,14-,16?,19+,20+/m1/s1
Mol Wt
346.4230000000001
Smiles
CC1(C=CC(=O)C2(C1CO)COC(=O)C34C2CCC(C3)C(=C)C4O)C
Mol Log P
1.6366
In Ch Ikey
XWWWPJOIGIRAMA-NBYFFJQISA-N
Mol2 Path
/TCM_database/2007_3d_all/12583.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.557
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC(=O)[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4O)C
Canonical Smiles
CC1(C=CC(=O)C2(C1CO)COC(=O)C34C2CCC(C3)C(=C)C4O)C
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
1