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
- 22104
- Core Entity Id
- 27753
- Source Entity Count
- 1
- Preferred Name
- Indicumolide a
- Name En
- Pubchem Id
- 44477822
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=C2CC(C(C2C3C1C(C(=O)O3)C)(C)O)O)C
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- JUDSHVJBQAIZGM-STFPARNPSA-N
- Inchi
- InChI=1S/C20H28O6/c1-6-9(2)18(22)25-13-7-10(3)12-8-14(21)20(5,24)16(12)17-15(13)11(4)19(23)26-17/h6,11,13-17,21,24H,7-8H2,1-5H3/b9-6-/t11-,13+,14+,15-,16+,17+,20+/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1CC(=C2C[C@@H]([C@]([C@@H]2[C@@H]3[C@@H]1[C@H](C(=O)O3)C)(C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8941
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indicumolide A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Indicumolide A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indicumolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indicumolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
indicumolide A
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030102
Npass
NPC25126
Tcmid
33070
Sym Map
SMIT24592
Pub Chem
44477822
Tcmbank
TCMBANKIN035786
Itcmdb Generated
ITX-INGREDIENT-3A0E8EAD2927
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O6/c1-6-9(2)18(22)25-13-7-10(3)12-8-14(21)20(5,24)16(12)17-15(13)11(4)19(23)26-17/h6,11,13-17,21,24H,7-8H2,1-5H3/b9-6-/t11-,13+,14+,15-,16+,17+,20+/m1/s1
Mol Wt
364.4380000000001
Smiles
CC=C(C)C(=O)OC1CC(=C2CC(C(C2C3C1C(C(=O)O3)C)(C)O)O)C
Mol Log P
1.8941
Version
v2
In Ch Ikey
JUDSHVJBQAIZGM-STFPARNPSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.442
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CC(=C2C[C@@H]([C@]([C@@H]2[C@@H]3[C@@H]1[C@H](C(=O)O3)C)(C)O)O)C
Canonical Smiles
CC=C(C)C(=O)OC1CC(=C2CC(C(C2C3C1C(C(=O)O3)C)(C)O)O)C
Molecular Weight
364.4 g/mol
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
2