ITCMDBv1
IngredientID 33133

Serpentinine

C42H45N4O5+

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33133
Core Entity Id
40021
Source Entity Count
1
Preferred Name
Serpentinine
Name En
Pubchem Id
24188124
Smiles Canonical
CC=C1CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39
Molecular Formula
C42H45N4O5+
Molecular Weight
685.8450
Inchikey
QWAUBSSAJRGKPX-ZXKDJJQISA-O
Inchi
InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5+
Isomeric Smiles
C/C=C/1\CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39
Cas Id
50-55-5
Ob Score
Mol Logp
6.2513
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.1290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Serpentinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Serpentinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Serpentinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
serpentinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,6,16,17-Pentadehydro-6-[(16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl]-16-methoxycarbonyl-19alpha-methyl-18-oxayohimban-4-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,16,17-Pentadehydro-6-[(16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl]-16-methoxycarbonyl-19alpha-methyl-18-oxayohimban-4-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
36519-42-3
Role
alias
Source
HERB_v2
Preferred
No
Name
36519-42-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948578
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948578
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1293
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1293
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 11-[2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 11-[2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 72123
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 72123
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-6-((16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl)-16-(methoxycarbonyl)-19-methyl-, (19alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-6-((16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl)-16-(methoxycarbonyl)-19-methyl-, (19alpha)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,5,6,16,17-Pentadehydro-6-[(16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl]-16-methoxycarbonyl-19alpha-methyl-18-oxayohimban-4-ium36519-42-3AKOS032948578HY-N1293Methyl 11-[2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylateNSC 72123Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-6-((16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl)-16-(methoxycarbonyl)-19-methyl-, (19alpha)-

Cross References

Trusted external identifiers retained for this final record.

Cas
50-55-5
Herb
HBIN043781
Npass
NPC7453
Tcmid
19748
Tcm Id
101823671
Pub Chem
241881245351576
Tcmbank
TCMBANKIN017808
Etcm Ingredient
Serpentinine
Itcmdb Generated
ITX-INGREDIENT-028D1945EABC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5+
Mol Wt
685.8450000000001
Cas Id
50-55-5
Smiles
CC=C1CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39
Mol Log P
6.251300000000007
In Ch Ikey
QWAUBSSAJRGKPX-ZXKDJJQISA-O
Num Hdonors
2
Drug Likeness
0.129
Num Hacceptors
6
Isomeric Smiles
C/C=C/1\CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39
Canonical Smiles
CC=C1CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39
Herb Alias Names
36519-42-3NSC 72123NSC72123Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-6-((16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl)-16-(methoxycarbonyl)-19-methyl-, (19alpha)-Methyl 11-[2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylateHY-N1293methyl 11-(2-((3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo(2,3-a)quinolizin-2-yl)-3-methoxy-3-oxopropyl)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylateAKOS0329485783,5,6,16,17-Pentadehydro-6-[(16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl]-16-methoxycarbonyl-19alpha-methyl-18-oxayohimban-4-ium
Molecular Weight
703.350
Molecular Weight
608.68
Molecular Formula
C42H47N4O6+
Molecular Formula
C33H40N2O9
Molecular Formula
C42H45N4O5+
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.220