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
- 19328
- Core Entity Id
- 24662
- Source Entity Count
- 1
- Preferred Name
- Fomitoside d
- Name En
- Pubchem Id
- 11478935
- Smiles Canonical
- CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O
- Molecular Formula
- C36H56O7
- Molecular Weight
- 600.8370
- Inchikey
- LSVNTCUAHYXDMK-QFKGRNORSA-N
- Inchi
- InChI=1S/C36H56O7/c1-20(2)21(3)9-10-22(31(40)43-30-29(39)26(37)19-42-32(30)41)23-13-17-36(8)25-11-12-27-33(4,5)28(38)15-16-34(27,6)24(25)14-18-35(23,36)7/h20,22-23,26-27,29-30,32,37,39,41H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,29+,30-,32-,34-,35-,36+/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(CCC(=O)C4(C)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
- 5.8956
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fomitoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fomitoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fomitoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:205737
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:205737
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:205737[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026646
Npass
NPC223741
Tcmid
7868
Pub Chem
11478935139586778
Tcmbank
TCMBANKIN045335
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H56O7/c1-20(2)21(3)9-10-22(31(40)43-30-29(39)26(37)19-42-32(30)41)23-13-17-36(8)25-11-12-27-33(4,5)28(38)15-16-34(27,6)24(25)14-18-35(23,36)7/h20,22-23,26-27,29-30,32,37,39,41H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,29+,30-,32-,34-,35-,36+/m1/s1
Mol Wt
600.8370000000004
Smiles
CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O
Mol Log P
5.895600000000007
In Ch Ikey
LSVNTCUAHYXDMK-QFKGRNORSA-N
Mol2 Path
/TCM_database/2007_3d_all/07869.mol2
Reference
4798
Num Hdonors
3
Drug Likeness
0.246
Num Hacceptors
7
Isomeric Smiles
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)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(=O)C4(C)C)C)C)C)C(=O)OC5C(C(COC5O)O)O
Herb Alias Names
CHEBI:205737[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
Molecular Weight
600.8 g/mol
Molecular Formula
C36H56O7
Molecular Formula
C36H56O7
Num Rotatable Bonds
7