IngredientID 37301

Zygadenine

C27H43NO7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37301
Core Entity Id: 44666
Source Entity Count: 1
Preferred Name: Zygadenine
Name En
Pubchem Id: 442987
Smiles Canonical: C1([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@](O[H])(C([H])([H])[H])[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@](O[H])([C@@]2([H])[C@@]3([C@]4(C([H])([H])[H])[C@@]([H]) ([C@](O[H])(O3)[C@](O[H])([H])C([H])([H])C4([H])[H])C([H])([H])C2([H])[H])C5([H])[H])[C@@]56[H])[C@@]6([H])C7([H])[H])N17
Molecular Formula: C27H43NO7
Molecular Weight: 493.6410
Inchikey: NPNDUIMQBJIGQS-IDFKWMMPSA-N
Inchi: InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1
Isomeric Smiles: C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O
Cas Id
Ob Score
Mol Logp: 0.2151
Num H Donors: 6
Num H Acceptors: 8
Num Rotatable Bonds: 0
Drug Likeness: 0.2820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Zygadenine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zygadenine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zygadenine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Zygandenine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zygandenine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zygandenine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Zygandenine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

zygadenine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

白藜芦

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI LI LU

Role

TCM_name2

Source

TCMBank

Preferred

Name

White Falsehellebore

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,22,23-hexol

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,22,23-hexol

Role

alias

Source

itcmdb_public

Preferred

Name

0N72U4OAF7

Role

alias

Source

itcmdb_public

Preferred

Name

0N72U4OAF7

Role

alias

Source

HERB_v2

Preferred

Name

545-45-9

Role

alias

Source

HERB_v2

Preferred

Name

545-45-9

Role

alias

Source

itcmdb_public

Preferred

Name

C10831

Role

alias

Source

HERB_v2

Preferred

Name

C10831

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:10130

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:10130

Role

alias

Source

itcmdb_public

Preferred

Name

Cevane-3,4,14,15,16,20-hexol, 4,9-epoxy-, (3beta,4alpha,15alpha,16beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Cevane-3,4,14,15,16,20-hexol, 4,9-epoxy-, (3beta,4alpha,15alpha,16beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-0N72U4OAF7

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-0N72U4OAF7

Role

alias

Source

HERB_v2

Preferred

Name

ZYGADENINE [MI]

Role

alias

Source

HERB_v2

Preferred

Name

ZYGADENINE [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Zygadenin

Role

alias

Source

HERB_v2

Preferred

Name

Zygadenin

Role

alias

Source

itcmdb_public

Preferred

Name

Zygadenine

Role

alias

Source

itcmdb_public

Preferred

Name

Zygadenine

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Zygandenine白藜芦BAI LI LUWhite Falsehellebore(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,22,23-hexol0N72U4OAF7545-45-9C10831CHEBI:10130Cevane-3,4,14,15,16,20-hexol, 4,9-epoxy-, (3beta,4alpha,15alpha,16beta)-UNII-0N72U4OAF7ZYGADENINE [MI]Zygadenin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN049074HBIN049076

Npass

NPC106059NPC236115

Tcmid

2301732269

Pub Chem

442987

Tcmbank

TCMBANKIN004211TCMBANKIN038120TCMBANKIN060577

Etcm Ingredient

ZygadenineZygandenine

Itcmdb Generated

ITX-INGREDIENT-8FF8A347DB29ITX-INGREDIENT-A020AF6F43CDITX-INGREDIENT-FA2D6D3745C3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1

Mol Wt

493.6410000000003

Smiles

C1([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@](O[H])(C([H])([H])[H])[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@](O[H])([C@@]2([H])[C@@]3([C@]4(C([H])([H])[H])[C@@]([H]) ([C@](O[H])(O3)[C@](O[H])([H])C([H])([H])C4([H])[H])C([H])([H])C2([H])[H])C5([H])[H])[C@@]56[H])[C@@]6([H])C7([H])[H])N17CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(O6)O)O)C)(C)O

Mol Log P

0.2151000000000009

In Ch Ikey

NPNDUIMQBJIGQS-IDFKWMMPSA-N

Tcm Name

白藜芦

Tcm Name2

BAI LI LU

Mol2 Path

/TCM_database/2003_3d_all/9127.mol2/TCM_database/2007_3d_all/23033.mol2

Reference

658

Num Hdonors

Tcm Name En

White Falsehellebore

Drug Likeness

0.282

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O

Canonical Smiles

CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(O6)O)O)C)(C)O

Herb Alias Names

Zygadenin545-45-9UNII-0N72U4OAF70N72U4OAF7(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,22,23-hexolCevane-3,4,14,15,16,20-hexol, 4,9-epoxy-, (3beta,4alpha,15alpha,16beta)-C10831ZYGADENINE [MI]CHEBI:10130

Molecular Weight

493.300

Molecular Weight

493.6 g/mol

Molecular Formula

C27H43NO7

Molecular Formula

C27H43NO7

Molecular Formula

C27H43NO7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.4510.928

Quantitative Estimate Of Drug Likeness（Qed）

0.282