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
- 19391
- Core Entity Id
- 24734
- Source Entity Count
- 1
- Preferred Name
- Foveolin b
- Name En
- Pubchem Id
- 100927655
- Smiles Canonical
- CC12CCC(C1CCC3C2(CCC(C3(C)CCC(=O)O)C(C)(C)O)C)C4(CCC(O4)C(C)(C)O)C
- Molecular Formula
- C30H52O5
- Molecular Weight
- 492.7410
- Inchikey
- ISCNJOCYZXMPDO-DHDGIHNCSA-N
- Inchi
- InChI=1S/C30H52O5/c1-25(2,33)21-12-17-29(7)22(27(21,5)15-14-24(31)32)10-9-19-20(11-16-28(19,29)6)30(8)18-13-23(35-30)26(3,4)34/h19-23,33-34H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,23-,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(C)(C)O)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.1958
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Foveolin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Foveolin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Foveolin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
foveolin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026716
Tcmid
7931
Pub Chem
100927655
Tcmbank
TCMBANKIN044706
Etcm Ingredient
Foveolin B
Itcmdb Generated
ITX-INGREDIENT-B22FFFD2C7D0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H52O5/c1-25(2,33)21-12-17-29(7)22(27(21,5)15-14-24(31)32)10-9-19-20(11-16-28(19,29)6)30(8)18-13-23(35-30)26(3,4)34/h19-23,33-34H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,23-,27+,28-,29-,30+/m1/s1
Mol Wt
492.7410000000003
Smiles
CC12CCC(C1CCC3C2(CCC(C3(C)CCC(=O)O)C(C)(C)O)C)C4(CCC(O4)C(C)(C)O)C
Mol Log P
6.195800000000008
In Ch Ikey
ISCNJOCYZXMPDO-DHDGIHNCSA-N
Mol2 Path
/TCM_database/2007_3d_all/07932.mol2
Reference
1521, 3031
Num Hdonors
3
Drug Likeness
0.411
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(C)(C)O)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C
Canonical Smiles
CC12CCC(C1CCC3C2(CCC(C3(C)CCC(=O)O)C(C)(C)O)C)C4(CCC(O4)C(C)(C)O)C
Molecular Weight
506.400
Molecular Weight
492.7 g/mol
Molecular Formula
C31H54O5
Molecular Formula
C30H52O5
Molecular Formula
C30H52O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.226
Quantitative Estimate Of Drug Likeness（Qed）
0.363