IngredientID 15131

Convallamarin

C57H94O27

Relationship Network

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15131
Core Entity Id: 19984
Source Entity Count: 1
Preferred Name: Convallamarin
Name En
Pubchem Id: 23304308
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CC(CC4C3(C5CCC6C(C5CC4)CC7C6(C(C(O7)(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)O)O)O
Molecular Formula: C57H94O27
Molecular Weight: 1211.3520
Inchikey: OYWZJMOUZKQCFZ-DGYUCRCOSA-N
Inchi: InChI=1S/C57H94O27/c1-20(19-74-50-43(68)39(64)36(61)31(17-58)79-50)12-13-57(73)24(5)55(6)30-11-10-29-27(28(30)16-34(55)84-57)9-8-25-14-26(78-51-46(71)41(66)49(22(3)76-51)83-54-45(70)40(65)37(62)32(18-59)80-54)15-33(56(25,29)7)81-52-47(72)42(67)48(23(4)77-52)82-53-44(69)38(63)35(60)21(2)75-53/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23-,24+,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?,52?,53-,54+,55+,56+,57-/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@@H]2O)O)O[C@@H]3C[C@@H](CC4[C@]3(C5CCC6C(C5CC4)CC7[C@]6([C@@H]([C@](O7)(CCC(=C)COC8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC9[C@@H]([C@@H](C([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)O)O)O
Cas Id
Ob Score
Mol Logp: -4.1571
Num H Donors: 16
Num H Acceptors: 27
Num Rotatable Bonds: 16
Drug Likeness: 0.0520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Convallamarin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Convallamarin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Convallamarin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Convallamarin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

convallamarin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1391-12-4

Role

alias

Source

HERB_v2

Preferred

Name

1391-12-4

Role

alias

Source

itcmdb_public

Preferred

Name

1391-12-4

Role

alias

Source

TCMBank

Preferred

Name

DTXSID901029472

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID901029472

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 215-728-6

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 215-728-6

Role

alias

Source

itcmdb_public

Preferred

Name

OYWZJMOUZKQCFZ-DGYUCRCOSA-N

Role

alias

Source

HERB_v2

Preferred

Name

OYWZJMOUZKQCFZ-DGYUCRCOSA-N

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1391-12-4DTXSID901029472EINECS 215-728-6OYWZJMOUZKQCFZ-DGYUCRCOSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021393

Tcmid

4005

Sym Map

SMIT01350

Tcm Id

5515

Pub Chem

2330430871300961

Tcmbank

TCMBANKIN027536

Etcm Ingredient

Convallamarin

Itcmdb Generated

ITX-INGREDIENT-4AC5BACE6BD5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C57H94O27/c1-20(19-74-50-43(68)39(64)36(61)31(17-58)79-50)12-13-57(73)24(5)55(6)30-11-10-29-27(28(30)16-34(55)84-57)9-8-25-14-26(78-51-46(71)41(66)49(22(3)76-51)83-54-45(70)40(65)37(62)32(18-59)80-54)15-33(56(25,29)7)81-52-47(72)42(67)48(23(4)77-52)82-53-44(69)38(63)35(60)21(2)75-53/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23-,24+,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?,52?,53-,54+,55+,56+,57-/m1/s1

Mol Wt

1211.352000000001

Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CC(CC4C3(C5CCC6C(C5CC4)CC7C6(C(C(O7)(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)O)O)O

Mol Log P

-4.157099999999994

Version

v1,v2

In Ch Ikey

OYWZJMOUZKQCFZ-DGYUCRCOSA-N

Suppress

Num Hdonors

Drug Likeness

0.052

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@@H]2O)O)O[C@@H]3C[C@@H](CC4[C@]3(C5CCC6C(C5CC4)CC7[C@]6([C@@H]([C@](O7)(CCC(=C)COC8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC9[C@@H]([C@@H](C([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CC(CC4C3(C5CCC6C(C5CC4)CC7C6(C(C(O7)(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)O)O)O

Herb Alias Names

1391-12-4EINECS 215-728-6OYWZJMOUZKQCFZ-DGYUCRCOSA-NDTXSID901029472

Molecular Weight

1210.600

Molecular Weight

1211.3 g/mol

Molecule Formula

C57H94O27

Molecular Formula

C57H94O27

Molecular Formula

C57H94O27

Molecular Formula

C57H94O27

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.052