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
- 19321
- Core Entity Id
- 24654
- Source Entity Count
- 1
- Preferred Name
- Fomitopsicacid b
- Name En
- Pubchem Id
- 15894358
- Smiles Canonical
- CC(=CCCC(COC(=O)CC(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C
- Molecular Formula
- C33H48O5
- Molecular Weight
- 524.7420
- Inchikey
- SXYOHWHWZQDZED-YAIYFESBSA-N
- Inchi
- InChI=1S/C33H48O5/c1-21(2)9-8-10-22(20-38-29(37)19-28(35)36)23-13-17-33(7)25-11-12-26-30(3,4)27(34)15-16-31(26,5)24(25)14-18-32(23,33)6/h9,11,14,22-23,26H,8,10,12-13,15-20H2,1-7H3,(H,35,36)/t22-,23+,26-,31+,32+,33-/m0/s1
- Isomeric Smiles
- CC(=CCC[C@@H](COC(=O)CC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.4613
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fomitopsicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fomitopsicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fomitopsicacid b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-((2R)-6-methyl-2-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-17-yl)hept-5-enoxy)-3-oxopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoxy]-3-oxopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:199000
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:199000
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fomitopsic acid B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fomitopsic acid B
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-((2R)-6-methyl-2-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-17-yl)hept-5-enoxy)-3-oxopropanoic acid3-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoxy]-3-oxopropanoic acidCHEBI:199000Fomitopsic acid B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026639
Npass
NPC54157
Tcmid
7861
Pub Chem
15894358
Tcmbank
TCMBANKIN009123
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H48O5/c1-21(2)9-8-10-22(20-38-29(37)19-28(35)36)23-13-17-33(7)25-11-12-26-30(3,4)27(34)15-16-31(26,5)24(25)14-18-32(23,33)6/h9,11,14,22-23,26H,8,10,12-13,15-20H2,1-7H3,(H,35,36)/t22-,23+,26-,31+,32+,33-/m0/s1
Mol Wt
524.7420000000004
Smiles
CC(=CCCC(COC(=O)CC(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C
Mol Log P
7.461300000000008
In Ch Ikey
SXYOHWHWZQDZED-YAIYFESBSA-N
Num Hdonors
1
Drug Likeness
0.202
Num Hacceptors
4
Isomeric Smiles
CC(=CCC[C@@H](COC(=O)CC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C
Canonical Smiles
CC(=CCCC(COC(=O)CC(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C
Herb Alias Names
Fomitopsic acid B3-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoxy]-3-oxopropanoic acid3-((2R)-6-methyl-2-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-17-yl)hept-5-enoxy)-3-oxopropanoic acidCHEBI:199000
Molecular Weight
524.7 g/mol
Molecular Formula
C33H48O5
Molecular Formula
C33H48O5
Num Rotatable Bonds
8