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
- 9673
- Core Entity Id
- 13919
- Source Entity Count
- 1
- Preferred Name
- Adenostemmoic acid a
- Name En
- Pubchem Id
- 23260136
- Smiles Canonical
- CC12CCCC(C1CCC34C2C(CC(C3)C(=C)C4O)O)(C)C(=O)O
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- VRVOLALMVUEAHP-HKDRVXNKSA-N
- Inchi
- InChI=1S/C20H30O4/c1-11-12-9-13(21)15-18(2)6-4-7-19(3,17(23)24)14(18)5-8-20(15,10-12)16(11)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18-,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)[C@@H]4O)O)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9817
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenostemmoic Acid A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic Acid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmoic acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenostemmoic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
adenostemmoic acid a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014703
Tcmid
24814
Sym Map
SMIT22202
Tcm Id
7154
Pub Chem
23260136
Tcmbank
TCMBANKIN023805
Itcmdb Generated
ITX-INGREDIENT-45CBC8F3EB6F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O4/c1-11-12-9-13(21)15-18(2)6-4-7-19(3,17(23)24)14(18)5-8-20(15,10-12)16(11)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18-,19-,20-/m1/s1
Mol Wt
334.4560000000001
Smiles
CC12CCCC(C1CCC34C2C(CC(C3)C(=C)C4O)O)(C)C(=O)O
Mol Log P
2.981700000000002
Version
v2
In Ch Ikey
VRVOLALMVUEAHP-HKDRVXNKSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.644
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)[C@@H]4O)O)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC34C2C(CC(C3)C(=C)C4O)O)(C)C(=O)O
Molecular Weight
334.4 g/mol
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
1