ITCMDBv1
IngredientID 14280

Chlorogenin

C27H44O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14280
Core Entity Id
19040
Source Entity Count
1
Preferred Name
Chlorogenin
Name En
Pubchem Id
12303065
Smiles Canonical
CCC1C(CC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)OC5(CCC(CO5)C)C
Molecular Formula
C27H44O4
Molecular Weight
432.6450
Inchikey
PZNPHSFXILSZTM-JUGSJECZSA-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-/m1/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
562-34-5
Ob Score
12.9378
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
Chlorogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chlorogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chlorogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chlorogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chlorogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,2S,4S,5'R,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
No
Name
(1R,2S,4S,5'R,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
No
Name
(25R)-5.ALPHA.-SPIROSTAN-3.BETA.,6.ALPHA.-DIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-5.ALPHA.-SPIROSTAN-3.BETA.,6.ALPHA.-DIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5alpha-spirostan-3beta,6alpha-diol
Role
alias
Source
TCMBank
Preferred
No
Name
562-34-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
562-34-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Spirostan-3beta,6alpha-diol, (25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Spirostan-3beta,6alpha-diol, (25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHLOROGENIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHLOROGENIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30903919
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30903919
Role
alias
Source
itcmdb_public
Preferred
No
Name
K8Z178V1DG
Role
alias
Source
HERB_v2
Preferred
No
Name
K8Z178V1DG
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080086
Role
alias
Source
TCMBank
Preferred
No
Name
SPIROSTAN-3,6-DIOL, (3.BETA.,5.ALPHA.,6.ALPHA.,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIROSTAN-3,6-DIOL, (3.BETA.,5.ALPHA.,6.ALPHA.,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-K8Z178V1DG
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-K8Z178V1DG
Role
alias
Source
HERB_v2
Preferred
No
Name
chlorogenin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2S,4S,5'R,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(25R)-5.ALPHA.-SPIROSTAN-3.BETA.,6.ALPHA.-DIOL(25R)-5alpha-spirostan-3beta,6alpha-diol562-34-55alpha-Spirostan-3beta,6alpha-diol, (25R)-CHLOROGENIN [MI]DTXSID30903919K8Z178V1DGLMST01080086SPIROSTAN-3,6-DIOL, (3.BETA.,5.ALPHA.,6.ALPHA.,25R)-UNII-K8Z178V1DG

Cross References

Trusted external identifiers retained for this final record.

Cas
562-34-5
Herb
HBIN020367
Npass
NPC205003
Tcmid
3552
Tcmsp
MOL003441MOL009024
Sym Map
SMIT05506SMIT14647
Pub Chem
1230306552931478
Tcmbank
TCMBANKIN015977
Etcm Ingredient
Chlorogenin
Itcmdb Generated
ITX-INGREDIENT-521D6E777539

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-/m1/s1
Mol Wt
432.6450000000003
Cas Id
562-34-5
Smiles
CCC1C(CC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)OC5(CCC(CO5)C)C
Mol Log P
4.764600000000004
Version
v1,v2
In Ch Ikey
PZNPHSFXILSZTM-JUGSJECZSA-N
Ob Score
12.93778712.9377870912.938
Suppress
1
Num Hdonors
2
Drug Likeness
0.579
Num Hacceptors
4
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
Molecule Weight
430.74
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
Herb Alias Names
562-34-5UNII-K8Z178V1DGK8Z178V1DGCHLOROGENIN [MI]5alpha-Spirostan-3beta,6alpha-diol, (25R)-(1R,2S,4S,5'R,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-diolDTXSID30903919(25R)-5.ALPHA.-SPIROSTAN-3.BETA.,6.ALPHA.-DIOLSPIROSTAN-3,6-DIOL, (3.BETA.,5.ALPHA.,6.ALPHA.,25R)-
Molecular Weight
432.320
Molecular Weight
432.64
Molecule Formula
C27H44O4
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Num Rotatable Bonds
0
Link Ingredient Id
5506.0
Fda Maximum Daily Dose (Fdamdd)
0.659
Quantitative Estimate Of Drug Likeness（Qed）
0.579