IngredientID 15706

Cycleaneonine

C38H42N2O6

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Herb: 8Ingredient: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15706
Core Entity Id: 20625
Source Entity Count: 1
Preferred Name: Cycleaneonine
Name En
Pubchem Id: 102153370
Smiles Canonical: CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC
Molecular Formula: C38H42N2O6
Molecular Weight: 622.7620
Inchikey: BPJPWJSSKSLGNM-UHFFFAOYSA-N
Inchi: InChI=1S/C38H42N2O6/c1-39-16-14-26-20-31(42-3)36-35(41)33(26)29(39)18-24-10-12-28(13-11-24)46-38-34-27(21-32(43-4)37(38)44-5)15-17-40(2)30(34)19-23-6-8-25(9-7-23)22-45-36/h6-13,20-21,29-30,41H,14-19,22H2,1-5H3
Isomeric Smiles: CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC
Cas Id: 116520-07-1
Ob Score: 27.2609
Mol Logp: 6.6461
Num H Donors: 1
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.2730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cycleaneonine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cycleaneonine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cycleaneonine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cycleaneonine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cycleaneonine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

116520-07-1

Role

alias

Source

itcmdb_public

Preferred

Name

116520-07-1

Role

alias

Source

TCMBank

Preferred

Name

116520-07-1

Role

alias

Source

HERB_v2

Preferred

Name

2,3,8,13,13a,14,15,16,25,25a-Decahydro-18,19,30-trimethoxy-1,14-dimethyl-4,6:9,12:21,24-trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol

Role

alias

Source

itcmdb_public

Preferred

Name

2,3,8,13,13a,14,15,16,25,25a-Decahydro-18,19,30-trimethoxy-1,14-dimethyl-4,6:9,12:21,24-trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol

Role

alias

Source

HERB_v2

Preferred

Name

2,3,8,13,13a,14,15,16,25,25a-Decahydro-18,19,30-trimethoxy-1,14-dimethyl-4,6:9,12:21,24-trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol

Role

alias

Source

TCMBank

Preferred

Name

4,6:9,12:21,24-Trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol, 2,3,8,13,13a,14,15,16,25,25a-decahydro-18,19,30-trimethoxy-1,14-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

4,6:9,12:21,24-Trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol, 2,3,8,13,13a,14,15,16,25,25a-decahydro-18,19,30-trimethoxy-1,14-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

4,6:9,12:21,24-Trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol, 2,3,8,13,13a,14,15,16,25,25a-decahydro-18,19,30-trimethoxy-1,14-dimethyl-

Role

alias

Source

TCMBank

Preferred

Name

9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.016,35.027,31]heptatriaconta-3,5,8(35),9,11,18,20,24,26,31,33,36-dodecaen-32-ol(non-preferred name)

Role

alias

Source

TCMBank

Preferred

Name

9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol

Role

alias

Source

itcmdb_public

Preferred

Name

9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol

Role

alias

Source

HERB_v2

Preferred

Name

AC1L4M0U

Role

alias

Source

TCMBank

Preferred

Name

AC1Q58EH

Role

alias

Source

TCMBank

Preferred

Name

cycleaneonine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

116520-07-12,3,8,13,13a,14,15,16,25,25a-Decahydro-18,19,30-trimethoxy-1,14-dimethyl-4,6:9,12:21,24-trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol4,6:9,12:21,24-Trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol, 2,3,8,13,13a,14,15,16,25,25a-decahydro-18,19,30-trimethoxy-1,14-dimethyl-9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.016,35.027,31]heptatriaconta-3,5,8(35),9,11,18,20,24,26,31,33,36-dodecaen-32-ol(non-preferred name)9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-olAC1L4M0UAC1Q58EH

Cross References

Trusted external identifiers retained for this final record.

Cas

116520-07-1

Herb

HBIN022094

Tcmid

4459

Tcmsp

MOL002355

Sym Map

SMIT04611SMIT14840

Pub Chem

102153370159552

Tcmbank

TCMBANKIN034042

Etcm Ingredient

Cycleaneonine

Itcmdb Generated

ITX-INGREDIENT-0CD673C4528D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C38H42N2O6/c1-39-16-14-26-20-31(42-3)36-35(41)33(26)29(39)18-24-10-12-28(13-11-24)46-38-34-27(21-32(43-4)37(38)44-5)15-17-40(2)30(34)19-23-6-8-25(9-7-23)22-45-36/h6-13,20-21,29-30,41H,14-19,22H2,1-5H3

Mol Wt

622.7620000000004

Cas Id

116520-07-1

Smiles

CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC

Mol Log P

6.646100000000009

Version

v1,v2

In Ch Ikey

BPJPWJSSKSLGNM-UHFFFAOYSA-N

Ob Score

27.26088827.2608880927.261

Suppress

Num Hdonors

Drug Likeness

0.273

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC

Molecule Weight

622.82

Canonical Smiles

CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC

Herb Alias Names

116520-07-12,3,8,13,13a,14,15,16,25,25a-Decahydro-18,19,30-trimethoxy-1,14-dimethyl-4,6:9,12:21,24-trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol4,6:9,12:21,24-Trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol, 2,3,8,13,13a,14,15,16,25,25a-decahydro-18,19,30-trimethoxy-1,14-dimethyl-9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.218,21.18,12.027,31.016,35)heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol

Molecular Weight

622.300

Molecular Weight

622.75

Molecule Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Num Rotatable Bonds

Link Ingredient Id

4611.0

Fda Maximum Daily Dose (Fdamdd)

0.994

Quantitative Estimate Of Drug Likeness（Qed）

0.273