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
- 26436
- Core Entity Id
- 32574
- Source Entity Count
- 1
- Preferred Name
- Micrandilactone a
- Name En
- Pubchem Id
- 101240964
- Smiles Canonical
- CC1C2C(C3(C4C(CCC56CC78C(CC(C5C(=O)C4(O2)O6)O)C(OC7CC(=O)O8)(C)C)(C(=O)C3(C)O)C)O)OC1=O
- Molecular Formula
- C29H36O12
- Molecular Weight
- 576.5950
- Inchikey
- GMAMWSYYSPPHAF-APIHYUMDSA-N
- Inchi
- InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,40-17)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,19-,21+,24-,25-,26-,27+,28-,29+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@@]4(O2)O6)O)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@]3(C)O)C)O)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- -0.2876
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micrandilactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Micrandilactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
micrandilactone a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035500
Npass
NPC302523
Tcmid
14824
Pub Chem
101240964
Tcmbank
TCMBANKIN042643
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,40-17)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,19-,21+,24-,25-,26-,27+,28-,29+/m0/s1
Mol Wt
576.5950000000004
Smiles
CC1C2C(C3(C4C(CCC56CC78C(CC(C5C(=O)C4(O2)O6)O)C(OC7CC(=O)O8)(C)C)(C(=O)C3(C)O)C)O)OC1=O
Mol Log P
-0.2875999999999982
In Ch Ikey
GMAMWSYYSPPHAF-APIHYUMDSA-N
Mol2 Path
/TCM_database/2007_3d_all/14832.mol2
Reference
3006
Num Hdonors
3
Drug Likeness
0.322
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@@]4(O2)O6)O)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@]3(C)O)C)O)OC1=O
Canonical Smiles
CC1C2C(C3(C4C(CCC56CC78C(CC(C5C(=O)C4(O2)O6)O)C(OC7CC(=O)O8)(C)C)(C(=O)C3(C)O)C)O)OC1=O
Molecular Weight
576.6 g/mol
Molecular Formula
C29H36O12
Molecular Formula
C29H36O12
Num Rotatable Bonds
0