IngredientID 27323

Neochlorogenin

C27H44O4

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: 6Ingredient: 1Links: 6

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27323
Core Entity Id: 33557
Source Entity Count: 1
Preferred Name: Neochlorogenin
Name En
Pubchem Id: 12303066
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
Molecular Formula: C27H44O4
Molecular Weight: 432.6450
Inchikey: PZNPHSFXILSZTM-UNARIRTPSA-N
Inchi: InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
Cas Id
Ob Score
Mol Logp: 4.7646
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Neochlorogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neochlorogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neochlorogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

neochlorogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16,19-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol

Role

alias

Source

HERB_v2

Preferred

Name

(25S)-5alpha-spirostan-3beta,6alpha-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(25S)-5alpha-spirostan-3beta,6alpha-diol

Role

alias

Source

HERB_v2

Preferred

Name

511-91-1

Role

alias

Source

HERB_v2

Preferred

Name

511-91-1

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha-Spirostan-3beta,6alpha-diol, (25S)-

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha-Spirostan-3beta,6alpha-diol, (25S)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191994

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191994

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501317201

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501317201

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro(8H-naphth(2',1':4,5)indeno(2,1-b)furan-8,2'-(2H)pyran), spirostan-3,6-diol deriv.

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro(8H-naphth(2',1':4,5)indeno(2,1-b)furan-8,2'-(2H)pyran), spirostan-3,6-diol deriv.

Role

alias

Source

HERB_v2

Preferred

Name

Spirostan-3,6-diol, (3.beta.,5.alpha.,6.alpha.,25S)-

Role

alias

Source

HERB_v2

Preferred

Name

Spirostan-3,6-diol, (3.beta.,5.alpha.,6.alpha.,25S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Spirostane-3,6-diol,9ci; (3beta,5alpha,6alpha,25s)-form

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16,19-diol(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol(25S)-5alpha-spirostan-3beta,6alpha-diol511-91-15alpha-Spirostan-3beta,6alpha-diol, (25S)-CHEBI:191994DTXSID501317201Spiro(8H-naphth(2',1':4,5)indeno(2,1-b)furan-8,2'-(2H)pyran), spirostan-3,6-diol deriv.Spirostan-3,6-diol, (3.beta.,5.alpha.,6.alpha.,25S)-Spirostane-3,6-diol,9ci; (3beta,5alpha,6alpha,25s)-form

Cross References

Trusted external identifiers retained for this final record.

Cas

511-91-1

Herb

HBIN036585HBIN044630

Npass

NPC73813

Tcmid

15356

Tcm Id

795

Pub Chem

12303066

Tcmbank

TCMBANKIN006798

Etcm Ingredient

Neochlorogenin

Itcmdb Generated

ITX-INGREDIENT-3BBD3BCCE500

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1

Mol Wt

432.6450000000003

Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1

Mol Log P

4.764600000000004

In Ch Ikey

PZNPHSFXILSZTM-UNARIRTPSA-N

Num Hdonors

Drug Likeness

0.579

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1

Herb Alias Names

511-91-1(25S)-5alpha-spirostan-3beta,6alpha-diol(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol5alpha-Spirostan-3beta,6alpha-diol, (25S)-(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16,19-diolSpirostan-3,6-diol, (3.beta.,5.alpha.,6.alpha.,25S)-CHEBI:191994DTXSID501317201Spiro(8H-naphth(2',1':4,5)indeno(2,1-b)furan-8,2'-(2H)pyran), spirostan-3,6-diol deriv.

Molecular Weight

432.320

Molecular Weight

432.6 g/mol

Molecular Formula

C27H44O4

Molecular Formula

C27H44O4

Molecular Formula

C27H44O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.186

Quantitative Estimate Of Drug Likeness（Qed）

0.579