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
- 13159
- Core Entity Id
- 17795
- Source Entity Count
- 1
- Preferred Name
- Bullatine e
- Name En
- Pubchem Id
- 5315544
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)C56C7C4CC(C7O)C(C5OCO6)OC)OC)O)COC
- Molecular Formula
- C25H39NO7
- Molecular Weight
- 465.5870
- Inchikey
- YSIOQAHEYOPUET-TUWWJJECSA-N
- Inchi
- InChI=1S/C25H39NO7/c1-5-26-9-23(10-29-2)7-6-14(27)24-13-8-12-17(28)15(13)25(22(18(12)30-3)32-11-33-25)16(21(24)26)19(31-4)20(23)24/h12-22,27-28H,5-11H2,1-4H3/t12?,13?,14?,15?,16?,17?,18-,19?,20-,21?,22-,23+,24?,25-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]56[C@@H]([C@@H](C7CC4C5C7O)OC)OCO6)OC)O)COC
- Cas Id
- Ob Score
- Mol Logp
- 0.4925
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bullatine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bullatine e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bullatine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bullatine e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019016
Npass
NPC132055
Tcmid
2740
Tcm Id
6069
Pub Chem
5315544
Tcmbank
TCMBANKIN047398
Etcm Ingredient
Bullatine E
Itcmdb Generated
ITX-INGREDIENT-2CF7A7A51183
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H39NO7/c1-5-26-9-23(10-29-2)7-6-14(27)24-13-8-12-17(28)15(13)25(22(18(12)30-3)32-11-33-25)16(21(24)26)19(31-4)20(23)24/h12-22,27-28H,5-11H2,1-4H3/t12?,13?,14?,15?,16?,17?,18-,19?,20-,21?,22-,23+,24?,25-/m1/s1
Mol Wt
465.5870000000003
Smiles
CCN1CC2(CCC(C34C2C(C(C31)C56C7C4CC(C7O)C(C5OCO6)OC)OC)O)COC
Mol Log P
0.4925000000000022
In Ch Ikey
YSIOQAHEYOPUET-TUWWJJECSA-N
Mol2 Path
/TCM_database/2007_3d_all/02740.mol2
Reference
1, 6
Num Hdonors
2
Drug Likeness
0.607
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]56[C@@H]([C@@H](C7CC4C5C7O)OC)OCO6)OC)O)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C56C7C4CC(C7O)C(C5OCO6)OC)OC)O)COC
Molecular Weight
493.300
Molecular Weight
0
Molecular Formula
C27H43NO7
Molecular Formula
C25H39NO7
Molecular Formula
C25H39NO7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.113
Quantitative Estimate Of Drug Likeness（Qed）
0.592