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
- 19334
- Core Entity Id
- 24668
- Source Entity Count
- 1
- Preferred Name
- Fomitoside j
- Name En
- Pubchem Id
- 139585242
- Smiles Canonical
- CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C37H60O8
- Molecular Weight
- 632.8790
- Inchikey
- MLULOKGFNLICLC-LXWNUUNISA-N
- Inchi
- InChI=1S/C37H60O8/c1-20(2)21(3)9-10-22(32(42)45-31-30(41)29(40)26(19-38)44-33(31)43)23-13-17-37(8)25-11-12-27-34(4,5)28(39)15-16-35(27,6)24(25)14-18-36(23,37)7/h20,22-23,26-31,33,38-41,43H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,28-,29-,30+,31-,33-,35-,36-,37+/m1/s1
- Isomeric Smiles
- CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.0483
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fomitoside j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fomitoside j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fomitoside j
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:204562
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:204562
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:204562[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026652
Npass
NPC116823
Tcmid
7874
Pub Chem
139585242
Tcmbank
TCMBANKIN046549
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H60O8/c1-20(2)21(3)9-10-22(32(42)45-31-30(41)29(40)26(19-38)44-33(31)43)23-13-17-37(8)25-11-12-27-34(4,5)28(39)15-16-35(27,6)24(25)14-18-36(23,37)7/h20,22-23,26-31,33,38-41,43H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,28-,29-,30+,31-,33-,35-,36-,37+/m1/s1
Mol Wt
632.8790000000005
Smiles
CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
5.048300000000008
In Ch Ikey
MLULOKGFNLICLC-LXWNUUNISA-N
Mol2 Path
/TCM_database/2007_3d_all/07875.mol2
Reference
4798
Num Hdonors
5
Drug Likeness
0.185
Num Hacceptors
8
Isomeric Smiles
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O)CO)O)O
Canonical Smiles
CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(OC5O)CO)O)O
Herb Alias Names
CHEBI:204562[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
Molecular Formula
C37H60O8
Molecular Formula
C37H60O8
Num Rotatable Bonds
8