ITCMDBv1
IngredientID 13728

Capsanthin

C40H56O3

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Herb: 9Ingredient: 1Target: 5Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13728
Core Entity Id
18428
Source Entity Count
1
Preferred Name
Capsanthin
Name En
Pubchem Id
5281228
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(CC(CC2(C)C)O)C)C)C
Molecular Formula
C40H56O3
Molecular Weight
584.8850
Inchikey
VYIRVAXUEZSDNC-RDJLEWNRSA-N
Inchi
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,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(C[C@H](CC2(C)C)O)C)/C)/C
Cas Id
465-42-9
Ob Score
47.5180
Mol Logp
9.8063
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
11
Drug Likeness
0.1880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Capsanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capsanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capsanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capsanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capsanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-Dihydroxy-beta,kappa-caroten-6'one
Role
alias
Source
TCMBank
Preferred
No
Name
465-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-42-9
Role
alias
Source
TCMBank
Preferred
No
Name
465-42-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C08584
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3375
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3375
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3375
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capsanthin/capsorubin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capsanthin/capsorubin
Role
alias
Source
HERB_v2
Preferred
No
Name
Capsanthin/capsorubin
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-364-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-364-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-364-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 7977
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 7977
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01070265
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00161603-01
Role
alias
Source
TCMBank
Preferred
No
Name
Paprika extract
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066894.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505276
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-420NY1J57N
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-420NY1J57N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UPCMLD-DP025:001
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC95661863
Role
alias
Source
TCMBank
Preferred
No
Name
all-trans-capsanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-capsanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta,kappa-Caroten-6'one, 3,3'dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
capsanthin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one(3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one3,3'-Dihydroxy-beta,kappa-caroten-6'one465-42-9C08584CHEBI:3375Capsanthin/capsorubinEINECS 207-364-1HSDB 7977LMPR01070265NCGC00161603-01Paprika extractSDCCGMLS-0066894.P001SPECTRUM1505276UNII-420NY1J57NUPCMLD-DP025:001ZINC95661863all-trans-capsanthinbeta,kappa-Caroten-6'one, 3,3'dihydroxy-

Cross References

Trusted external identifiers retained for this final record.

Cas
465-42-9
Herb
HBIN019692
Npass
NPC183736
Tcmid
3142
Tcmsp
MOL012362
Sym Map
SMIT13125SMIT14570
Tcm Id
5898
Pub Chem
5281228
Tcmbank
TCMBANKIN002992
Etcm Ingredient
Capsanthin
Itcmdb Generated
ITX-INGREDIENT-39233A00930A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
Mol Wt
584.8850000000003
Cas Id
465-42-9
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(CC(CC2(C)C)O)C)C)C
Mol Log P
9.806299999999997
Version
v1,v2
In Ch Ikey
VYIRVAXUEZSDNC-RDJLEWNRSA-N
Ob Score
47.51847.51820247.51820207
Suppress
1
Num Hdonors
2
Drug Likeness
0.188
Num Hacceptors
3
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(C[C@H](CC2(C)C)O)C)/C)/C
Molecule Weight
584.96
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(CC(CC2(C)C)O)C)C)C
Herb Alias Names
465-42-9all-trans-capsanthinCapsanthin/capsorubinall trans CapsanthinEINECS 207-364-1(3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-oneUNII-420NY1J57NCHEBI:3375HSDB 7977
Molecular Weight
584.420
Molecular Weight
584.87
Molecule Formula
C40H56O3
Molecular Formula
C40H56O3
Molecular Formula
C40H56O3
Molecular Formula
C40H56O3
Num Rotatable Bonds
11
Link Ingredient Id
13125.0
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.188