Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11976
- Core Entity Id
- 16478
- Source Entity Count
- 1
- Preferred Name
- Baiyecrystal b
- Name En
- Pubchem Id
- 100937098
- Smiles Canonical
- CC(=O)OC1C2C(CCC3C2(CO1)C4C(CC5CC4(C(C5=C)O)C(=O)O3)O)(C)C
- Molecular Formula
- C22H30O7
- Molecular Weight
- 406.4750
- Inchikey
- USFFJRSZHZFELR-CAHSFIEJSA-N
- Inchi
- InChI=1S/C22H30O7/c1-10-12-7-13(24)15-21(8-12,17(10)25)19(26)29-14-5-6-20(3,4)16-18(28-11(2)23)27-9-22(14,15)16/h12-18,24-25H,1,5-9H2,2-4H3/t12-,13+,14+,15-,16-,17-,18+,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@@]3(CO1)[C@H](CCC2(C)C)OC(=O)[C@]45[C@H]3[C@H](C[C@H](C4)C(=C)[C@H]5O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5580
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baiyecrystal B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baiyecrystal b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baiyecrystal b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baiyecrystal b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017531
Tcmid
2117
Pub Chem
100937098
Tcmbank
TCMBANKIN043233
Etcm Ingredient
Baiyecrystal B
Itcmdb Generated
ITX-INGREDIENT-5EE0E0EB420B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O7/c1-10-12-7-13(24)15-21(8-12,17(10)25)19(26)29-14-5-6-20(3,4)16-18(28-11(2)23)27-9-22(14,15)16/h12-18,24-25H,1,5-9H2,2-4H3/t12-,13+,14+,15-,16-,17-,18+,21+,22+/m1/s1
Mol Wt
406.4750000000001
Smiles
CC(=O)OC1C2C(CCC3C2(CO1)C4C(CC5CC4(C(C5=C)O)C(=O)O3)O)(C)C
Mol Log P
1.558
In Ch Ikey
USFFJRSZHZFELR-CAHSFIEJSA-N
Mol2 Path
/TCM_database/2007_3d_all/02117.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.503
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@@]3(CO1)[C@H](CCC2(C)C)OC(=O)[C@]45[C@H]3[C@H](C[C@H](C4)C(=C)[C@H]5O)O
Canonical Smiles
CC(=O)OC1C2C(CCC3C2(CO1)C4C(CC5CC4(C(C5=C)O)C(=O)O3)O)(C)C
Molecular Weight
406.200
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.503