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
- 25566
- Core Entity Id
- 31612
- Source Entity Count
- 1
- Preferred Name
- Mammea a/ab cyclo e
- Name En
- Pubchem Id
- 10993540
- Smiles Canonical
- CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(C(O2)(C)C)O
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- ULCACFIDJDAIOB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-5-13(2)21(28)20-22(29)19-15(14-9-7-6-8-10-14)12-18(27)30-23(19)16-11-17(26)25(3,4)31-24(16)20/h6-10,12-13,17,26,29H,5,11H2,1-4H3
- Isomeric Smiles
- CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(C(O2)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4688
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mammea a/ab cyclo e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mammea a/ab cyclo e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mammea a/ab cyclo e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034374
Npass
NPC6940
Tcmid
13458
Pub Chem
10993540
Tcmbank
TCMBANKIN041876
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O6/c1-5-13(2)21(28)20-22(29)19-15(14-9-7-6-8-10-14)12-18(27)30-23(19)16-11-17(26)25(3,4)31-24(16)20/h6-10,12-13,17,26,29H,5,11H2,1-4H3
Mol Wt
422.4770000000001
Smiles
CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(C(O2)(C)C)O
Mol Log P
4.468800000000006
In Ch Ikey
ULCACFIDJDAIOB-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13465.mol2
Reference
5196
Num Hdonors
2
Drug Likeness
0.476
Num Hacceptors
6
Isomeric Smiles
CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(C(O2)(C)C)O
Canonical Smiles
CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(C(O2)(C)C)O
Molecular Weight
422.5 g/mol
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Rotatable Bonds
4