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
- 25600
- Core Entity Id
- 31649
- Source Entity Count
- 1
- Preferred Name
- Maniladiol 3-o-stearate
- Name En
- Pubchem Id
- 101358197
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)O)C)C)C
- Molecular Formula
- C48H84O3
- Molecular Weight
- 709.1970
- Inchikey
- JHASNNKKLCWTIN-LAKIHVAWSA-N
- Inchi
- InChI=1S/C48H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(50)51-41-29-30-46(7)38(44(41,4)5)28-31-47(8)39(46)27-26-36-37-34-43(2,3)32-33-45(37,6)40(49)35-48(36,47)9/h26,37-41,49H,10-25,27-35H2,1-9H3/t37-,38-,39+,40-,41-,45-,46-,47+,48+/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 13.9521
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maniladiol 3-o-stearate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maniladiol 3-o-stearate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
maniladiol 3-o-stearate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034413
Tcmid
13493
Pub Chem
101358197
Tcmbank
TCMBANKIN049922
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(50)51-41-29-30-46(7)38(44(41,4)5)28-31-47(8)39(46)27-26-36-37-34-43(2,3)32-33-45(37,6)40(49)35-48(36,47)9/h26,37-41,49H,10-25,27-35H2,1-9H3/t37-,38-,39+,40-,41-,45-,46-,47+,48+/m0/s1
Mol Wt
709.197
Smiles
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)O)C)C)C
Mol Log P
13.95209999999997
In Ch Ikey
JHASNNKKLCWTIN-LAKIHVAWSA-N
Mol2 Path
/TCM_database/2007_3d_all/13500.mol2
Reference
2545
Num Hdonors
1
Drug Likeness
0.093
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)O)C)C)C
Molecular Formula
C48H84O3
Molecular Formula
C48H84O3
Num Rotatable Bonds
17