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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19333
- Core Entity Id
- 24667
- Source Entity Count
- 1
- Preferred Name
- Fomitoside i
- Name En
- Pubchem Id
- 139583171
- Smiles Canonical
- CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(OC5O)CO)O)O)C
- Molecular Formula
- C36H58O8
- Molecular Weight
- 618.8520
- Inchikey
- JIESWXRJWVOIGO-NLXUJKFSSA-N
- Inchi
- InChI=1S/C36H58O8/c1-20(2)9-8-10-21(31(41)44-30-29(40)28(39)25(19-37)43-32(30)42)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-30,32,37-40,42H,8,10-19H2,1-7H3/t21-,22-,25-,26+,27-,28-,29+,30-,32-,34-,35-,36+/m1/s1
- Isomeric Smiles
- CC(=CCC[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)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8023
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fomitoside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fomitoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fomitoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红缘层孔菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG YUAN CENG KONG JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Belt Polypore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:197798
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197798
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-methylhept-5-enoate
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-methylhept-5-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红缘层孔菌HONG YUAN CENG KONG JUNRed Belt PolyporeCHEBI:197798[(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-methylhept-5-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026651
Tcmid
7873
Pub Chem
139583171
Tcmbank
TCMBANKIN049731
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H58O8/c1-20(2)9-8-10-21(31(41)44-30-29(40)28(39)25(19-37)43-32(30)42)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-30,32,37-40,42H,8,10-19H2,1-7H3/t21-,22-,25-,26+,27-,28-,29+,30-,32-,34-,35-,36+/m1/s1
Mol Wt
618.8520000000004
Mol Log P
4.802300000000007
In Ch Ikey
JIESWXRJWVOIGO-NLXUJKFSSA-N
Tcm Name
红缘层孔菌
Tcm Name2
HONG YUAN CENG KONG JUN
Mol2 Path
/TCM_database/2007_3d_all/07874.mol2
Reference
4798
Num Hdonors
5
Tcm Name En
Red Belt Polypore
Drug Likeness
0.203
Num Hacceptors
8
Isomeric Smiles
CC(=CCC[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)C
Canonical Smiles
CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(OC5O)CO)O)O)C
Herb Alias Names
CHEBI:197798[(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-methylhept-5-enoate
Molecular Formula
C36H58O8
Num Rotatable Bonds
7