IngredientID 15704

Cyclamin

C30H48O4

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Herb: 5Ingredient: 1Target: 2Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15704
Core Entity Id: 20622
Source Entity Count: 1
Preferred Name: Cyclamin
Name En
Pubchem Id: 12305336
Smiles Canonical: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
Molecular Formula: C30H48O4
Molecular Weight: 1223.3630
Inchikey: JPEQATLMKATGAQ-JOONIPAFSA-N
Inchi: InChI=1S/C30H48O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h17,19-23,32-33H,7-16,18H2,1-6H3/t19-,20+,21+,22-,23+,25-,26-,27+,28-,29+,30-/m0/s1
Isomeric Smiles: C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O)C)C=O
Cas Id: 23643-76-7
Ob Score: 15.9276
Mol Logp: -4.0693
Num H Donors: 15
Num H Acceptors: 27
Num Rotatable Bonds: 1
Drug Likeness: 0.0580
Polar Surface Area: 422.0000
Molecular Volume: 800.0000
Alogp: -3.0000

Names

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

Name

Cyclamin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyclamin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyclamin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyclamin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyclamin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cyclamin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyclamin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyclamin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyclamin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cyclamin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2,10-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2,10-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

23643-76-7

Role

alias

Source

TCMBank

Preferred

Name

5172-34-9

Role

alias

Source

itcmdb_public

Preferred

Name

5172-34-9

Role

alias

Source

HERB_v2

Preferred

Name

C08938

Role

alias

Source

TCMBank

Preferred

Name

C08938

Role

alias

Source

HERB_v2

Preferred

Name

C08938

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3987

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3987

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL373379

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL373379

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclamiretin A

Role

alias

Source

HERB_v2

Preferred

Name

Cyclamiretin A

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301318584

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301318584

Role

alias

Source

HERB_v2

Preferred

Name

NS00093701

Role

alias

Source

HERB_v2

Preferred

Name

NS00093701

Role

alias

Source

itcmdb_public

Preferred

Name

NS00093729

Role

alias

Source

HERB_v2

Preferred

Name

NS00093729

Role

alias

Source

itcmdb_public

Preferred

Name

Oleanan-29-al, 13,28-epoxy-3,16-dihydroxy-, (3beta,16alpha,20beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Oleanan-29-al, 13,28-epoxy-3,16-dihydroxy-, (3beta,16alpha,20beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106281

Role

alias

Source

HERB_v2

Preferred

Name

Q27106281

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1049154

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1049154

Role

alias

Source

itcmdb_public

Preferred

Name

ardisiacrispin B_qt

Role

alias

Source

TCMBank

Preferred

Name

cyclamin

Role

alias

Source

TCMBank

Preferred

Name

primulanin_qt

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cyclamin_Qt(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2,10-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde23643-76-75172-34-9C08938CHEBI:3987CHEMBL373379Cyclamiretin ADTXSID301318584NS00093701NS00093729Oleanan-29-al, 13,28-epoxy-3,16-dihydroxy-, (3beta,16alpha,20beta)-Q27106281SCHEMBL1049154ardisiacrispin B_qtprimulanin_qt

Cross References

Trusted external identifiers retained for this final record.

Cas

23643-76-7

Herb

HBIN022090HBIN022092

Npass

NPC262567

Tcmid

4456

Tcmsp

MOL010949MOL010950

Sym Map

SMIT11912SMIT11913

Tcm Id

1802719751222725327

Pub Chem

12305336441916

Tcmbank

TCMBANKIN003333TCMBANKIN036987

Etcm Ingredient

Cyclamin

Itcmdb Generated

ITX-INGREDIENT-C426FC990E45

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-3

In Ch I

InChI=1S/C30H48O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h17,19-23,32-33H,7-16,18H2,1-6H3/t19-,20+,21+,22-,23+,25-,26-,27+,28-,29+,30-/m0/s1InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1

Mol Wt

1223.363000000001472.7100000000003

Cas Id

23643-76-7

Smiles

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C

37 Flag

C Count

Mol Log P

-4.0692999999999935.531500000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

JPEQATLMKATGAQ-JOONIPAFSA-NUBWMMEPLQFWYCH-GFRLSDCRSA-N

Ob Score

15.9275875115.92758815.9286.6986.6984456.698445065

Suppress

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/cyclamin.mol2

Num Hdonors

152

Num H Donors

Drug Likeness

0.0580.492

Num Hacceptors

274

Isomeric Smiles

C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O)C)C=OC[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O

Molecule Weight

1223.52472.78

Num H Acceptors

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1O)C)CCC45C3(CC(C6(C4CC(CC6)(C)C=O)CO5)O)C)C)CCC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C

Herb Alias Names

CHEBI:3987C08938CHEMBL373379DTXSID301318584NS00093701Q27106281

Molecular Weight

1222.600

Molecular Volume

800

Molecular Weight

1223.35

Molecular Formula

C58H94O27

Molecular Formula

C58H94O27

Molecular Formula

C30H48O4C58H94O27

Num Rotatable Bonds

114

Num Rotatable Bonds

Molecular Polar Surface Area

422

Fda Maximum Daily Dose (Fdamdd)

0.045

Quantitative Estimate Of Drug Likeness（Qed）

0.058