IngredientID 4292

3'-deoxycapsanthin

C40H56O2

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4292
Core Entity Id: 7958
Source Entity Count: 1
Preferred Name: 3'-deoxycapsanthin
Name En
Pubchem Id: 641586
Smiles Canonical: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CCCC2(C)C)C)C)C
Molecular Formula: C40H56O2
Molecular Weight: 568.8860
Inchikey: ZPLDHICCJOHBSS-WCODUNAQSA-N
Inchi: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-24-36-34(5)28-35(41)29-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)23-25-37(42)40(10)27-15-26-39(40,8)9/h11-14,16-25,35,41H,15,26-29H2,1-10H3/b12-11+,18-13+,19-14+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t35-,40+/m1/s1
Isomeric Smiles: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(CCCC2(C)C)C)/C)/C
Cas Id
Ob Score
Mol Logp: 10.8355
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 11
Drug Likeness: 0.1990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3'-Deoxycapsanthin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3'-Deoxycapsanthin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3'-deoxycapsanthin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3'-deoxycapsanthin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

红海椒

Role

TCM_name

Source

TCMBank

Preferred

Name

HONG HAI JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sweet Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethyl-1-((1R)-1,2,2-trimethylcyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethyl-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(3R,5'R)-3-hydroxy-beta,kappa-caroten-6'-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,5'R)-3-hydroxy-beta,kappa-caroten-6'-one

Role

alias

Source

HERB_v2

Preferred

Name

19-(4-Hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-4,8,13,17-tetramethyl-1-(1,2,2-trimethyl-cyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Role

alias

Source

HERB_v2

Preferred

Name

19-(4-Hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-4,8,13,17-tetramethyl-1-(1,2,2-trimethyl-cyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

668983-82-2

Role

alias

Source

HERB_v2

Preferred

Name

668983-82-2

Role

alias

Source

itcmdb_public

Preferred

Name

Q63396556

Role

alias

Source

itcmdb_public

Preferred

Name

Q63396556

Role

alias

Source

HERB_v2

Preferred

Name

beta,kappa-caroten-6'-one, 3-hydroxy-, (3R,5'R)-

Role

alias

Source

itcmdb_public

Preferred

Name

beta,kappa-caroten-6'-one, 3-hydroxy-, (3R,5'R)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

红海椒HONG HAI JIAOSweet Pepper(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethyl-1-((1R)-1,2,2-trimethylcyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethyl-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one(3R,5'R)-3-hydroxy-beta,kappa-caroten-6'-one19-(4-Hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-4,8,13,17-tetramethyl-1-(1,2,2-trimethyl-cyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one668983-82-2Q63396556beta,kappa-caroten-6'-one, 3-hydroxy-, (3R,5'R)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN008431

Npass

NPC105857

Tcmid

5157

Pub Chem

641586

Tcmbank

TCMBANKIN038370

Etcm Ingredient

3'-Deoxycapsanthin

Itcmdb Generated

ITX-INGREDIENT-4572A35F3742

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-24-36-34(5)28-35(41)29-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)23-25-37(42)40(10)27-15-26-39(40,8)9/h11-14,16-25,35,41H,15,26-29H2,1-10H3/b12-11+,18-13+,19-14+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t35-,40+/m1/s1

Mol Wt

568.8860000000003

Mol Log P

10.83549999999999

In Ch Ikey

ZPLDHICCJOHBSS-WCODUNAQSA-N

Tcm Name

红海椒

Tcm Name2

HONG HAI JIAO

Mol2 Path

/TCM_database/2007_3d_all/05158.mol2

Reference

3007

Num Hdonors

Tcm Name En

Sweet Pepper

Drug Likeness

0.199

Num Hacceptors

Isomeric Smiles

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(CCCC2(C)C)C)/C)/C

Canonical Smiles

CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CCCC2(C)C)C)C)C

Herb Alias Names

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethyl-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-onebeta,kappa-caroten-6'-one, 3-hydroxy-, (3R,5'R)-19-(4-Hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-4,8,13,17-tetramethyl-1-(1,2,2-trimethyl-cyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethyl-1-((1R)-1,2,2-trimethylcyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one(3R,5'R)-3-hydroxy-beta,kappa-caroten-6'-oneQ63396556668983-82-2

Molecular Weight

568.430

Molecular Weight

568.9 g/mol

Molecular Formula

C40H56O2

Molecular Formula

C40H56O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.912

Quantitative Estimate Of Drug Likeness（Qed）

0.199