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
- 19319
- Core Entity Id
- 24652
- Source Entity Count
- 1
- Preferred Name
- Fomitopinicacid a
- Name En
- Pubchem Id
- 11363812
- Smiles Canonical
- CC1(C2CCC3=C(C2(CCC1=O)C)CCC4(C3(CCC4C(CCC(C(C)(C)O)O)C(=O)O)C)C)C
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- GCGLPSVDVGXRFN-AMKDLFIQSA-N
- Inchi
- InChI=1S/C30H48O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22,24,32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22+,24+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.9176
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fomitopinicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fomitopinicacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fomitopinicacid a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24S)-24,25-dihydroxy-3-oxolanost-8-en-21-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(24S)-24,25-dihydroxy-3-oxolanost-8-en-21-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S)-5,6-dihydroxy-6-methyl-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)heptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S)-5,6-dihydroxy-6-methyl-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]heptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
24S,25-dihydroxy-3-oxolanost-8-en-21-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
24S,25-dihydroxy-3-oxolanost-8-en-21-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292591
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50292591
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65902
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65902
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL481045
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL481045
Role
alias
Source
itcmdb_public
Preferred
No
Name
FOMITOPINIC ACID A
Role
alias
Source
itcmdb_public
Preferred
No
Name
FOMITOPINIC ACID A
Role
alias
Source
HERB_v2
Preferred
No
Name
FOMITOPINate a
Role
alias
Source
itcmdb_public
Preferred
No
Name
FOMITOPINate a
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134395
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134395
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(24S)-24,25-dihydroxy-3-oxolanost-8-en-21-oic acid(2R,5S)-5,6-dihydroxy-6-methyl-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)heptanoic acid(2R,5S)-5,6-dihydroxy-6-methyl-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]heptanoic acid24S,25-dihydroxy-3-oxolanost-8-en-21-oic acidBDBM50292591CHEBI:65902CHEMBL481045FOMITOPINIC ACID AFOMITOPINate aQ27134395
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026637
Npass
NPC289213
Tcmid
7859
Pub Chem
11363812
Tcmbank
TCMBANKIN020395
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22,24,32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22+,24+,28-,29-,30+/m1/s1
Mol Wt
488.7090000000004
Smiles
CC1(C2CCC3=C(C2(CCC1=O)C)CCC4(C3(CCC4C(CCC(C(C)(C)O)O)C(=O)O)C)C)C
Mol Log P
5.917600000000006
In Ch Ikey
GCGLPSVDVGXRFN-AMKDLFIQSA-N
Num Hdonors
3
Drug Likeness
0.404
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C
Canonical Smiles
CC1(C2CCC3=C(C2(CCC1=O)C)CCC4(C3(CCC4C(CCC(C(C)(C)O)O)C(=O)O)C)C)C
Herb Alias Names
FOMITOPINIC ACID ACHEBI:65902CHEMBL481045(24S)-24,25-dihydroxy-3-oxolanost-8-en-21-oic acid(2R,5S)-5,6-dihydroxy-6-methyl-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]heptanoic acidFOMITOPINate a(2R,5S)-5,6-dihydroxy-6-methyl-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)heptanoic acidBDBM5029259124S,25-dihydroxy-3-oxolanost-8-en-21-oic acidQ27134395
Molecular Weight
488.7 g/mol
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
6