Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9678
- Core Entity Id
- 13925
- Source Entity Count
- 1
- Preferred Name
- Adenostemmoic acid f
- Name En
- Pubchem Id
- 101532856
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2(C5CC(C3)C(C4O)(O5)C)O)C)C(=O)O
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- SGRXKDSYPFTIOV-ZZITWBARSA-N
- Inchi
- InChI=1S/C20H30O5/c1-16(15(22)23)6-4-7-17(2)12(16)5-8-19-10-11-9-13(20(17,19)24)25-18(11,3)14(19)21/h11-14,21,24H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13+,14-,16-,17-,18+,19+,20-/m1/s1
- Isomeric Smiles
- C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@@H]5C[C@H](C3)[C@@]([C@H]4O)(O5)C)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3370
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenostemmoic Acid F
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic Acid F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic acid f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenostemmoic acid f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
adenostemmoic acid f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014708
Tcmid
24813
Sym Map
SMIT22207
Tcm Id
7149
Pub Chem
101532856
Tcmbank
TCMBANKIN011506
Itcmdb Generated
ITX-INGREDIENT-9B6D9E5C184F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O5/c1-16(15(22)23)6-4-7-17(2)12(16)5-8-19-10-11-9-13(20(17,19)24)25-18(11,3)14(19)21/h11-14,21,24H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13+,14-,16-,17-,18+,19+,20-/m1/s1
Mol Wt
350.4550000000001
Smiles
CC1(CCCC2(C1CCC34C2(C5CC(C3)C(C4O)(O5)C)O)C)C(=O)O
Mol Log P
2.337
Version
v2
In Ch Ikey
SGRXKDSYPFTIOV-ZZITWBARSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.676
Num Hacceptors
4
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@@H]5C[C@H](C3)[C@@]([C@H]4O)(O5)C)O)C)C(=O)O
Canonical Smiles
CC1(CCCC2(C1CCC34C2(C5CC(C3)C(C4O)(O5)C)O)C)C(=O)O
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
1