ITCMDBv1
IngredientID 14177

Vilmorrianine c

C35H49NO9

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Herb: 7Ingredient: 1Target: 2Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14177
Core Entity Id
18925
Source Entity Count
1
Preferred Name
Vilmorrianine c
Name En
Pubchem Id
146159644
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
Molecular Formula
C35H49NO9
Molecular Weight
627.7750
Inchikey
LYUPEIXJYAJCHL-RMQZIYKOSA-N
Inchi
InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
Cas Id
73870-35-6
Ob Score
33.9630
Mol Logp
3.6002
Num H Donors
0
Num H Acceptors
10
Num Rotatable Bonds
10
Drug Likeness
0.3580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chasmanine; 14-o-(4-methoxybenzoyl),8-ac
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chasmanine; 14-o-(4-methoxybenzoyl),8-ac
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vilmorrianine C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vilmorrianine C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vilmorrianine C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vilmorrianine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vilmorrianine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chasmanine; 14-o-(4-methoxybenzoyl),8-ac
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
73870-35-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
73870-35-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(acetyloxy)-20-ethyl-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl 4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(acetyloxy)-20-ethyl-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl 4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132637
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132637
Role
alias
Source
itcmdb_public
Preferred
No
Name
Foresaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Foresaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100804
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100804
Role
alias
Source
itcmdb_public
Preferred
No
Name
YCA87035
Role
alias
Source
itcmdb_public
Preferred
No
Name
YCA87035
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
vilmorrianine c
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Chasmanine; 14-o-(4-methoxybenzoyl),8-ac(1alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate73870-35-68-(acetyloxy)-20-ethyl-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl 4-methoxybenzoateCHEBI:132637ForesaconitineQ-100804YCA87035[(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
73870-35-6
Herb
HBIN020237HBIN047926
Npass
NPC242406
Tcmid
22466
Tcmsp
MOL001676MOL002011MOL006283
Sym Map
SMIT04052SMIT18169
Tcm Id
5794
Pub Chem
14615964420055981
Tcmbank
TCMBANKIN003765TCMBANKIN023501
Etcm Ingredient
Vilmorrianine C
Itcmdb Generated
ITX-INGREDIENT-9884B991852F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1
Mol Wt
627.7750000000002
Cas Id
73870-35-6
Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
Mol Log P
3.600200000000003
Version
v1,v2
In Ch Ikey
LYUPEIXJYAJCHL-RMQZIYKOSA-N
Ob Score
33.96333.96330933.96330928
Suppress
1
Num Hdonors
0
Drug Likeness
0.358
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
Molecule Weight
627.85
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
Molecular Weight
627.340
Molecular Weight
627.76
Molecular Formula
C35H49NO9
Molecular Formula
C35H49NO9
Molecular Formula
C35H49NO9
Num Rotatable Bonds
10
Link Ingredient Id
4052.0
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.358