Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19331
- Core Entity Id
- 24665
- Source Entity Count
- 1
- Preferred Name
- Fomitoside g
- Name En
- Pubchem Id
- 11399538
- Smiles Canonical
- CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O
- Molecular Formula
- C38H60O8
- Molecular Weight
- 644.8900
- Inchikey
- IRTJPOGBPFQTLQ-YJZGRZCNSA-N
- Inchi
- InChI=1S/C38H60O8/c1-21(2)22(3)10-11-24(33(42)46-32-31(41)28(40)20-44-34(32)43)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h21,24-25,28-32,34,40-41,43H,3,10-20H2,1-2,4-9H3/t24-,25-,28-,29+,30-,31+,32-,34-,36-,37-,38+/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)OC(=O)C)C)C)C)C(=O)O[C@@H]5[C@H]([C@@H](CO[C@H]5O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2582
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fomitoside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fomitoside g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fomitoside g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:206325
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:206325
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-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
Name
[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-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
Aliases
Additional names normalized into the restored final schema.
CHEBI:206325[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-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
HBIN026649
Npass
NPC195708
Tcmid
7871
Pub Chem
11399538139586804
Tcmbank
TCMBANKIN040547
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H60O8/c1-21(2)22(3)10-11-24(33(42)46-32-31(41)28(40)20-44-34(32)43)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h21,24-25,28-32,34,40-41,43H,3,10-20H2,1-2,4-9H3/t24-,25-,28-,29+,30-,31+,32-,34-,36-,37-,38+/m1/s1
Mol Wt
644.8900000000006
Smiles
CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O
Mol Log P
6.258200000000008
In Ch Ikey
IRTJPOGBPFQTLQ-YJZGRZCNSA-N
Mol2 Path
/TCM_database/2007_3d_all/07872.mol2
Reference
4798
Num Hdonors
3
Drug Likeness
0.209
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)OC(=O)C)C)C)C)C(=O)O[C@@H]5[C@H]([C@@H](CO[C@H]5O)O)O
Canonical Smiles
CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(COC5O)O)O
Herb Alias Names
CHEBI:206325[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-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 Weight
644.9 g/mol
Molecular Formula
C38H60O8
Molecular Formula
C38H60O8
Num Rotatable Bonds
8