ITCMDBv1
IngredientID 34349

Tabernamine

C40H48N4O2

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34349
Core Entity Id
41376
Source Entity Count
1
Preferred Name
Tabernamine
Name En
Pubchem Id
118701524
Smiles Canonical
CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC
Molecular Formula
C40H48N4O2
Molecular Weight
616.8500
Inchikey
MTARGWPMLJBYNG-OHLRIDSASA-N
Inchi
InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29+,30+,32-,35+,36?,39-/m0/s1
Isomeric Smiles
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC
Cas Id
Ob Score
Mol Logp
7.1531
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.1900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tabernamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tabernamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tabernamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
59626-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
59626-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09242
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09242
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60365965
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60365965
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415114
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40415114
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,12R,14R,15E)-12-((1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo(12.3.1.03,11.04,9)octadeca-3(11),4,6,8-tetraene-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,12R,14R,15E)-12-[(1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-((1R,6R,7S,8aS)-6-ethyl-2'-oxo-spiro(3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline)-7-yl)-3-methoxy-prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-((1R,6R,7S,8aS)-6-ethyl-2'-oxo-spiro(3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline)-7-yl)-3-methoxy-prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

59626-92-5C09242DTXCID60365965DTXSID40415114methyl (1R,12R,14R,15E)-12-((1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo(12.3.1.03,11.04,9)octadeca-3(11),4,6,8-tetraene-18-carboxylatemethyl (1R,12R,14R,15E)-12-[(1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylatemethyl (E)-2-((1R,6R,7S,8aS)-6-ethyl-2'-oxo-spiro(3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline)-7-yl)-3-methoxy-prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045315
Tcmid
20560
Pub Chem
1187015245281410
Tcmbank
TCMBANKIN049202

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29+,30+,32-,35+,36?,39-/m0/s1
Mol Wt
616.8500000000001
Smiles
CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC
Mol Log P
7.153100000000008
In Ch Ikey
MTARGWPMLJBYNG-OHLRIDSASA-N
Mol2 Path
/TCM_database/2007_3d_all/20576.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.19
Num Hacceptors
4
Isomeric Smiles
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC
Canonical Smiles
CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC
Herb Alias Names
59626-92-5DTXSID40415114methyl (E)-2-((1R,6R,7S,8aS)-6-ethyl-2'-oxo-spiro(3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline)-7-yl)-3-methoxy-prop-2-enoatemethyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]-7-yl]-3-methoxy-prop-2-enoateC09242DTXCID60365965methyl (1R,12R,14R,15E)-12-((1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo(12.3.1.03,11.04,9)octadeca-3(11),4,6,8-tetraene-18-carboxylatemethyl (1R,12R,14R,15E)-12-[(1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Molecular Weight
616.8 g/mol
Molecular Formula
C40H48N4O2
Molecular Formula
C40H48N4O2
Num Rotatable Bonds
3