IngredientID 9137

9-c-retinal

C20H28O

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Herb: 1Ingredient: 1Target: 12Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9137
Core Entity Id: 13321
Source Entity Count: 1
Preferred Name: 9-c-retinal
Name En
Pubchem Id: 6436082
Smiles Canonical: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
Molecular Formula: C20H28O
Molecular Weight: 284.4430
Inchikey: NCYCYZXNIZJOKI-MKOSUFFBSA-N
Inchi: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+
Isomeric Smiles: CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=O)\C)/C
Cas Id: 514-85-2
Ob Score: 35.0510
Mol Logp: 5.7169
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.3580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

9-C-Retinal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

9-C-Retinal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

9-c-retinal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

9-c-retinal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal

Role

alias

Source

TCMBank

Preferred

Name

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

Role

alias

Source

itcmdb_public

Preferred

Name

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

Role

alias

Source

HERB_v2

Preferred

Name

4-07-00-01254 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

514-85-2

Role

alias

Source

itcmdb_public

Preferred

Name

514-85-2

Role

alias

Source

TCMBank

Preferred

Name

514-85-2

Role

alias

Source

HERB_v2

Preferred

Name

69686-70-0

Role

alias

Source

TCMBank

Preferred

Name

9-cis-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal

Role

alias

Source

HERB_v2

Preferred

Name

9-cis-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal

Role

alias

Source

TCMBank

Preferred

Name

9-cis-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal

Role

alias

Source

itcmdb_public

Preferred

Name

9-cis-Retinal

Role

alias

Source

HERB_v2

Preferred

Name

9-cis-Retinal

Role

alias

Source

TCMBank

Preferred

Name

9-cis-Retinal

Role

alias

Source

itcmdb_public

Preferred

Name

9-cis-Retinaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

9-cis-Retinaldehyde

Role

alias

Source

TCMBank

Preferred

Name

9-cis-Retinaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

9-cis-Vitamin A aldehyde

Role

alias

Source

HERB_v2

Preferred

Name

9-cis-Vitamin A aldehyde

Role

alias

Source

TCMBank

Preferred

Name

9-cis-Vitamin A aldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 1914180

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-188-8

Role

alias

Source

TCMBank

Preferred

Name

Iso Rhodopsin

Role

alias

Source

HERB_v2

Preferred

Name

Iso Rhodopsin

Role

alias

Source

itcmdb_public

Preferred

Name

Isoretinene A

Role

alias

Source

HERB_v2

Preferred

Name

Isoretinene A

Role

alias

Source

TCMBank

Preferred

Name

Isoretinene A

Role

alias

Source

itcmdb_public

Preferred

Name

LMPR01090017

Role

alias

Source

TCMBank

Preferred

Name

Retinal, 9-cis-

Role

alias

Source

HERB_v2

Preferred

Name

Retinal, 9-cis-

Role

alias

Source

TCMBank

Preferred

Name

Retinal, 9-cis-

Role

alias

Source

itcmdb_public

Preferred

Name

Rhodopsin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

rhodopsin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(11Z)-Retinal

Role

alias

Source

itcmdb_public

Preferred

Name

11-cis-Retinal

Role

alias

Source

itcmdb_public

Preferred

Name

11-cis-Retinal [MI]

Role

alias

Source

HERB_v2

Preferred

Name

11-cis-Retinaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

11-cis-Retinene

Role

alias

Source

itcmdb_public

Preferred

Name

11-cis-Vitamin A aldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

564-87-4

Role

alias

Source

itcmdb_public

Preferred

Name

Neoretinene b

Role

alias

Source

itcmdb_public

Preferred

Name

Retinal, (11Z)-

Role

alias

Source

HERB_v2

Preferred

Name

Vitamin A aldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

RETINAL

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Retinal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

116-31-4

Role

alias

Source

HERB_v2

Preferred

Name

all-E-Retinal

Role

alias

Source

HERB_v2

Preferred

Name

all-trans-Retinal

Role

alias

Source

HERB_v2

Preferred

Name

axerophthal

Role

alias

Source

HERB_v2

Preferred

Name

retinaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

retinene

Role

alias

Source

HERB_v2

Preferred

Name

trans-Retinal

Role

alias

Source

HERB_v2

Preferred

Name

vitamin A aldehyde

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal4-07-00-01254 (Beilstein Handbook Reference)514-85-269686-70-09-cis-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal9-cis-Retinal9-cis-Retinaldehyde9-cis-Vitamin A aldehydeBRN 1914180EINECS 208-188-8Iso RhodopsinIsoretinene ALMPR01090017Retinal, 9-cis-Rhodopsin(11Z)-Retinal11-cis-Retinal11-cis-Retinal [MI]11-cis-Retinaldehyde11-cis-Retinene11-cis-Vitamin A aldehyde564-87-4Neoretinene bRetinal, (11Z)-Vitamin A aldehydeRETINAL116-31-4all-E-Retinalall-trans-Retinalaxerophthalretinaldehyderetinenetrans-Retinal

Cross References

Trusted external identifiers retained for this final record.

Cas

514-85-2116-31-4

Hit

C0365

Herb

HBIN014078HBIN042278HBIN048037HBIN042129

Npass

NPC22019NPC281986

Tcmid

2328033173

Tcmsp

MOL001235MOL008747

Sym Map

SMIT03684SMIT09979

Tcm Id

1107

Pub Chem

64360825280490638015

Tcmbank

TCMBANKIN011753TCMBANKIN032138TCMBANKIN059714

Etcm Ingredient

RETINAL

Itcmdb Generated

ITX-INGREDIENT-FC0B1CBFE68D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+

Mol Wt

284.443

Cas Id

514-85-2

Smiles

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C

Mol Log P

5.716900000000005

Version

v1,v2

In Ch Ikey

NCYCYZXNIZJOKI-MKOSUFFBSA-N

Ob Score

35.0509666835.05096735.051

Suppress

Num Hdonors

Drug Likeness

0.358

Num Hacceptors

Isomeric Smiles

CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=O)\C)/C

Molecule Weight

284.48

Canonical Smiles

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C

Herb Alias Names

9-cis-Retinal514-85-29-cis-RetinaldehydeIsoretinene A9-cis-Vitamin A aldehydeIso RhodopsinRetinal, 9-cis-9-cis-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

Molecular Weight

284.210

Molecular Weight

284.44

Molecular Formula

C20H28O

Molecular Formula

C20H28O

Molecular Formula

C20H28O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.845

Quantitative Estimate Of Drug Likeness（Qed）

0.358