Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 2Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33442
- Core Entity Id
- 40362
- Source Entity Count
- 1
- Preferred Name
- Siraitic acid a
- Name En
- Pubchem Id
- 138911439
- Smiles Canonical
- CC1C(CCC2C13CCC4C2(CO3)C(=O)CC5(C4(CCC5C(C)CCC=C(C)C(=O)O)C)C)O
- Molecular Formula
- C29H44O5
- Molecular Weight
- 472.6660
- Inchikey
- BGEBMNJNYRCNCU-RIPWTOCISA-N
- Inchi
- InChI=1S/C29H44O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-23,30H,6-7,9-16H2,1-5H3,(H,32,33)/b18-8+/t17-,19+,20-,21+,22+,23+,26+,27-,28-,29+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H](CC[C@@H]2[C@]13CC[C@@H]4[C@@]2(CO3)C(=O)C[C@]5([C@]4(CC[C@@H]5[C@H](C)CC/C=C(\C)/C(=O)O)C)C)O
- Cas Id
- 183374-15-4
- Ob Score
- 41.5200
- Mol Logp
- 5.4014
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Siraitic Acid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Siraitic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Siraitic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Siraitic acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Siraitic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
183374-15-4
Role
alias
Source
HERB_v2
Preferred
No
Name
183374-15-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740908
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740908
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0100578
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0100578
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57890
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-57890
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6917
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6917
Role
alias
Source
itcmdb_public
Preferred
No
Name
siraiticacid a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acid183374-15-4AKOS040740908CS-0100578DA-57890HY-N6917siraiticacid a
Cross References
Trusted external identifiers retained for this final record.
Cas
183374-15-4
Herb
HBIN044138
Tcmid
1995531933
Tcmsp
MOL010371
Sym Map
SMIT11424SMIT17721SMIT19471
Pub Chem
138911439
Tcmbank
TCMBANKIN030896
Etcm Ingredient
Siraitic acid A
Itcmdb Generated
ITX-INGREDIENT-1B7A06790339
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-23,30H,6-7,9-16H2,1-5H3,(H,32,33)/b18-8+/t17-,19+,20-,21+,22+,23+,26+,27-,28-,29+/m1/s1
Mol Wt
472.6660000000003
Cas Id
183374-15-4
Smiles
CC1C(CCC2C13CCC4C2(CO3)C(=O)CC5(C4(CCC5C(C)CCC=C(C)C(=O)O)C)C)O
Mol Log P
5.401400000000006
Version
v1,v2
In Ch Ikey
BGEBMNJNYRCNCU-RIPWTOCISA-N
Ob Score
41.5241.5202538441.520254
Suppress
1
Num Hdonors
2
Drug Likeness
0.523
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@H](CC[C@@H]2[C@]13CC[C@@H]4[C@@]2(CO3)C(=O)C[C@]5([C@]4(CC[C@@H]5[C@H](C)CC/C=C(\C)/C(=O)O)C)C)O
Molecule Weight
472.73
Canonical Smiles
CC1C(CCC2C13CCC4C2(CO3)C(=O)CC5(C4(CCC5C(C)CCC=C(C)C(=O)O)C)C)O
Herb Alias Names
183374-15-4(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acidHY-N6917AKOS040740908DA-57890CS-0100578
Molecular Weight
472.320
Molecular Weight
472.66
Molecular Formula
C29H44O5
Molecular Formula
C29H44O5
Molecular Formula
C29H44O5
Num Rotatable Bonds
5
Link Ingredient Id
11424.0
Fda Maximum Daily Dose (Fdamdd)
0.522
Quantitative Estimate Of Drug Likeness（Qed）
0.523