Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13067
- Core Entity Id
- 17693
- Source Entity Count
- 1
- Preferred Name
- Bruceine f
- Name En
- Pubchem Id
- 76315043
- Smiles Canonical
- CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)C)O)O
- Molecular Formula
- C21H30O9
- Molecular Weight
- 426.4620
- Inchikey
- BGIPVDXBBKWRAU-PCALDACFSA-N
- Inchi
- InChI=1S/C21H30O9/c1-4-20-15(25)12(23)13-18(3)9(8(2)5-10(22)14(18)24)6-11-19(13,7-29-20)21(20,28)16(26)17(27)30-11/h5,9-16,22-26,28H,4,6-7H2,1-3H3/t9-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20-,21-/m0/s1
- Isomeric Smiles
- CC[C@]12[C@H]([C@@H]([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O)C)C)O)O
- Cas Id
- Ob Score
- 11.2274
- Mol Logp
- -1.7713
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2110
- Polar Surface Area
- 177.0000
- Molecular Volume
- 273.0000
- Alogp
- -3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bruceine F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bruceine F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bruceine f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bruceine f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bruceine f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-en-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2227687
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2227687
Role
alias
Source
HERB_v2
Preferred
No
Name
bruceine F
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-en-4-one(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-oneCHEMBL2227687
Cross References
Trusted external identifiers retained for this final record.
Cas
23112-07-4
Herb
HBIN018911
Npass
NPC172276
Tcmid
2670
Tcmsp
MOL008114
Sym Map
SMIT01309SMIT09442
Tcm Id
197306097
Pub Chem
76315043
Tcmbank
TCMBANKIN041682
Etcm Ingredient
Bruceine F
Itcmdb Generated
ITX-INGREDIENT-F42E79275D4F
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-3
In Ch I
InChI=1S/C21H30O9/c1-4-20-15(25)12(23)13-18(3)9(8(2)5-10(22)14(18)24)6-11-19(13,7-29-20)21(20,28)16(26)17(27)30-11/h5,9-16,22-26,28H,4,6-7H2,1-3H3/t9-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20-,21-/m0/s1
Mol Wt
426.4620000000002
Smiles
CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)C)O)O
37 Flag
37
C Count
20
Mol Log P
-1.771299999999998
N Count
0
O Count
10
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
BGIPVDXBBKWRAU-PCALDACFSA-N
Ob Score
11.2274208
Suppress
1
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/bruceine F.mol2
Num Hdonors
6
Num H Donors
7
Drug Likeness
0.211
Num Hacceptors
9
Isomeric Smiles
CC[C@]12[C@H]([C@@H]([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O)C)C)O)O
Molecule Weight
428.41|428.48
Num H Acceptors
10
Canonical Smiles
CCC12C(C(C3C4(C(CC5C3(C1(C(C(=O)O5)O)O)CO2)C(=CC(C4O)O)C)C)O)O
Herb Alias Names
(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-en-4-one(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-oneCHEMBL2227687
Molecular Weight
428.170
Molecular Volume
273
Molecular Weight
428.41
Molecule Formula
C20H28O10
Molecular Formula
C20H28O10
Molecular Formula
C20H28O10
Molecular Formula
C21H30O9
Num Rotatable Bonds
1
Link Ingredient Id
1309.0
Num Rotatable Bonds
1
Molecular Polar Surface Area
177
Fda Maximum Daily Dose (Fdamdd)
0.079
Quantitative Estimate Of Drug Likeness（Qed）
0.166