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
- 25599
- Core Entity Id
- 31648
- Source Entity Count
- 1
- Preferred Name
- Maniladiol 3-o-palmitate
- Name En
- Pubchem Id
- 11115096
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)O)C)C)C
- Molecular Formula
- C46H80O3
- Molecular Weight
- 681.1430
- Inchikey
- BPAWXSVOAOLSRP-MUYGVQPCSA-N
- Inchi
- InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-27-28-44(7)36(42(39,4)5)26-29-45(8)37(44)25-24-34-35-32-41(2,3)30-31-43(35,6)38(47)33-46(34,45)9/h24,35-39,47H,10-23,25-33H2,1-9H3/t35-,36-,37+,38-,39-,43-,44-,45+,46+/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=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
- 13.1719
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maniladiol 3-o-palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maniladiol 3-o-palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
maniladiol 3-o-palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034412
Tcmid
13492
Pub Chem
11115096
Tcmbank
TCMBANKIN041207
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-27-28-44(7)36(42(39,4)5)26-29-45(8)37(44)25-24-34-35-32-41(2,3)30-31-43(35,6)38(47)33-46(34,45)9/h24,35-39,47H,10-23,25-33H2,1-9H3/t35-,36-,37+,38-,39-,43-,44-,45+,46+/m0/s1
Mol Wt
681.143
Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)O)C)C)C
Mol Log P
13.17189999999998
In Ch Ikey
BPAWXSVOAOLSRP-MUYGVQPCSA-N
Mol2 Path
/TCM_database/2007_3d_all/13499.mol2
Reference
2545
Num Hdonors
1
Drug Likeness
0.106
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCC(=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
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)C)O)C)C)C
Molecular Formula
C46H80O3
Molecular Formula
C46H80O3
Num Rotatable Bonds
15