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
- 22105
- Core Entity Id
- 27754
- Source Entity Count
- 1
- Preferred Name
- Indicumolide b
- Name En
- Pubchem Id
- 44477821
- Smiles Canonical
- CC1C2C(CC(=C3CC(C(C3C2OC1=O)(C)O)O)C)OC(=O)C
- Molecular Formula
- C17H24O6
- Molecular Weight
- 324.3730
- Inchikey
- TXHCRRBMSROPJF-WWKHQLGGSA-N
- Inchi
- InChI=1S/C17H24O6/c1-7-5-11(22-9(3)18)13-8(2)16(20)23-15(13)14-10(7)6-12(19)17(14,4)21/h8,11-15,19,21H,5-6H2,1-4H3/t8-,11+,12+,13-,14+,15+,17+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2[C@H](CC(=C3C[C@@H]([C@]([C@@H]3[C@H]2OC1=O)(C)O)O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9478
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indicumolide B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Indicumolide B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indicumolide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indicumolide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
indicumolide B
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030103
Npass
NPC296546
Tcmid
33069
Sym Map
SMIT24593
Pub Chem
44477821
Tcmbank
TCMBANKIN030719
Itcmdb Generated
ITX-INGREDIENT-26105DC89C66
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H24O6/c1-7-5-11(22-9(3)18)13-8(2)16(20)23-15(13)14-10(7)6-12(19)17(14,4)21/h8,11-15,19,21H,5-6H2,1-4H3/t8-,11+,12+,13-,14+,15+,17+/m1/s1
Mol Wt
324.3730000000001
Smiles
CC1C2C(CC(=C3CC(C(C3C2OC1=O)(C)O)O)C)OC(=O)C
Mol Log P
0.9477999999999996
Version
v2
In Ch Ikey
TXHCRRBMSROPJF-WWKHQLGGSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.551
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@@H]2[C@H](CC(=C3C[C@@H]([C@]([C@@H]3[C@H]2OC1=O)(C)O)O)C)OC(=O)C
Canonical Smiles
CC1C2C(CC(=C3CC(C(C3C2OC1=O)(C)O)O)C)OC(=O)C
Molecular Weight
324.4 g/mol
Molecular Formula
C17H24O6
Molecular Formula
C17H24O6
Num Rotatable Bonds
1