ITCMDBv1
IngredientID 12198

Benzoylhypaconine

C31H43NO9

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12198
Core Entity Id
16726
Source Entity Count
1
Preferred Name
Benzoylhypaconine
Name En
Pubchem Id
123132012
Smiles Canonical
CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC
Molecular Formula
C31H43NO9
Molecular Weight
573.6830
Inchikey
MDFCJNFOINXVSU-JSRYRGFVSA-N
Inchi
InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18?,19-,20?,21?,22-,23?,24+,25-,26+,28+,29-,30?,31-/m1/s1
Isomeric Smiles
CN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC
Cas Id
63238-66-4
Ob Score
8.7007
Mol Logp
0.7164
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.4020
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Benzoylhypacoitine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzoylhypacoitine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoylhypacoitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzoylhypacoitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzoylhypacoitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoylhypaconine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzoylhypaconine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzoylhypaconine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoylhypaconine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
benzoylhypacoitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
benzoylhypaconine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1ST40292
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST40292
Role
alias
Source
HERB_v2
Preferred
No
Name
63238-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
63238-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylhypacoitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylhypacoitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoylhypaconine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoylhypaconine
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51029
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51029
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6S,7S,8R,13S,17R)-5,7,8-Trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6S,7S,8R,13S,17R)-5,7,8-Trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5,7,8-Trihydroxy-6,16,18-Trimethoxy-13-(Methoxymethyl)-11-Methyl-11-Azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]Nonadecan-4-Yl] Benzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Benzoylhypacoitine1ST4029263238-66-4DA-51029[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate[(2R,3R,4R,5R,6S,7S,8R,13S,17R)-5,7,8-Trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate[5,7,8-Trihydroxy-6,16,18-Trimethoxy-13-(Methoxymethyl)-11-Methyl-11-Azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]Nonadecan-4-Yl] Benzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
63238-66-4
Herb
HBIN017819HBIN017820
Tcmid
2384132401
Tcmsp
MOL002409
Sym Map
SMIT00154SMIT22566SMIT27554
Tcm Id
192636365
Pub Chem
1231320121334333713471581913734661613770508414615937224832662783585267835853513343336
Tcmbank
TCMBANKIN019801TCMBANKIN030999
Etcm Ingredient
BenzoylhypacoitineBenzoylhypaconine
Itcmdb Generated
ITX-INGREDIENT-07070DCEABF9ITX-INGREDIENT-D8E872F988CDITX-INGREDIENT-E9665CB2EE14ITX-INGREDIENT-9701F46C679C

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
In Ch I
InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18?,19-,20?,21?,22-,23?,24+,25-,26+,28+,29-,30?,31-/m1/s1
Mol Wt
573.6830000000001
Smiles
CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC
Mol Log P
0.7164000000000015
Version
v1,v2v2
In Ch Ikey
MDFCJNFOINXVSU-JSRYRGFVSA-N
Ob Score
8.7006568.7006560368.701
Suppress
0
Num Hdonors
3
Drug Likeness
0.402
Num Hacceptors
10
Isomeric Smiles
CN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC
Molecule Weight
573.75
Canonical Smiles
CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC
Herb Alias Names
Benzoylhypaconine63238-66-4[(2R,3R,4R,5R,6S,7S,8R,13S,17R)-5,7,8-Trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate1ST40292DA-51029
Molecular Weight
573.290
Molecular Weight
573.67573.7 g/mol
Molecule Formula
C24H39NO8|C24H39O8NC31H43NO9
Molecular Formula
C31H43NO9
Molecular Formula
C31H43NO9
Molecular Formula
C31H43NO9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.0800.953
Quantitative Estimate Of Drug Likeness（Qed）
0.402