ITCMDBv1
IngredientID 1816

(2e,4z,6z,8e,10e,12e,14z,16z,18e)-1,20-bis[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

C40H56O4

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Herb: 4Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1816
Core Entity Id
5206
Source Entity Count
1
Preferred Name
(2e,4z,6z,8e,10e,12e,14z,16z,18e)-1,20-bis[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Name En
Pubchem Id
5315683
Smiles Canonical
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(CC(CC1(C)C)O)C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C
Molecular Formula
C40H56O4
Molecular Weight
600.8840
Inchikey
GVOIABOMXKDDGU-CPRAEVHUSA-N
Inchi
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13-,18-14-,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-/t33-,34-,39-,40-/m0/s1
Isomeric Smiles
C/C(=C\C=C\C=C(\C=C/C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C\C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C)\C
Cas Id
Ob Score
32.9980
Mol Logp
9.0652
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
12
Drug Likeness
0.1730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2E,4Z,6Z,8E,10E,12E,14Z,16Z,18E)-1,20-Bis[(1R,4S)-4-Hydroxy-1,2,2-Trimethylcyclopentyl]-4,8,13,17-Tetramethylicosa-2,4,6,8,10,12,14,16,18-Nonaene-1,20-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E,4Z,6Z,8E,10E,12E,14Z,16Z,18E)-1,20-Bis[(1R,4S)-4-Hydroxy-1,2,2-Trimethylcyclopentyl]-4,8,13,17-Tetramethylicosa-2,4,6,8,10,12,14,16,18-Nonaene-1,20-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,4Z,6Z,8E,10E,12E,14Z,16Z,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E,4Z,6Z,8E,10E,12E,14Z,16Z,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e,4z,6z,8e,10e,12e,14z,16z,18e)-1,20-bis[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2e,4z,6z,8e,10e,12e,14z,16z,18e)-1,20-bis[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E,4Z,6Z,8E,10E,12E,14Z,16Z,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Capsorubin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
capsorubin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3'S,5R,5'R)-3,3'-DIHYDROXY-.KAPPA.,.KAPPA.-CAROTENE-6,6'-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
470-38-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
805VAB3L0H
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O4BDE
Role
alias
Source
TCMBank
Preferred
No
Name
CAPSORUBIN, ALL-TRANS-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3378
Role
alias
Source
itcmdb_public
Preferred
No
Name
E160 (Capsorubin)
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-425-2
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15286468
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-805VAB3L0H
Role
alias
Source
HERB_v2
Preferred
No
Name
红海椒; 细叶百合
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HAI JIAO; XI YE BAI HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Pepper; Low Lily
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E,4Z,6Z,8E,10E,12E,14Z,16Z,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dioneCapsorubin(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione(3S,3'S,5R,5'R)-3,3'-DIHYDROXY-.KAPPA.,.KAPPA.-CAROTENE-6,6'-DIONE470-38-2805VAB3L0HAC1O4BDECAPSORUBIN, ALL-TRANS-CHEBI:3378E160 (Capsorubin)EINECS 207-425-2SCHEMBL15286468UNII-805VAB3L0H红海椒; 细叶百合HONG HAI JIAO; XI YE BAI HESweet Pepper; Low Lily

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005565HBIN019697
Npass
NPC150641
Tcmid
3146
Tcmsp
MOL008690
Sym Map
SMIT09930SMIT14573
Pub Chem
53156835281229
Tcmbank
TCMBANKIN029541TCMBANKIN026929TCMBANKIN052253
Etcm Ingredient
(2E,4Z,6Z,8E,10E,12E,14Z,16Z,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Itcmdb Generated
ITX-INGREDIENT-5DD252BDE95DITX-INGREDIENT-EF021B5B3ECE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13-,18-14-,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-/t33-,34-,39-,40-/m0/s1
Mol Wt
600.8840000000002
Smiles
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(CC(CC1(C)C)O)C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C
Mol Log P
9.065200000000004
Version
v1,v2
In Ch Ikey
GVOIABOMXKDDGU-CPRAEVHUSA-N
Ob Score
32.99832.9981809732.998181
Suppress
0
Tcm Name
红海椒; 细叶百合
Tcm Name2
HONG HAI JIAO; XI YE BAI HE
Mol2 Path
/TCM_database/2003_3d_all/1171.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Sweet Pepper; Low Lily
Drug Likeness
0.173
Num Hacceptors
4
Isomeric Smiles
C/C(=C\C=C\C=C(\C=C/C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C\C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C)\C
Molecule Weight
600.96
Canonical Smiles
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(CC(CC1(C)C)O)C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C
Molecular Weight
600.420
Molecular Weight
600.96
Molecule Formula
C40H56O4
Molecular Formula
C40H56O4
Molecular Formula
C40H56O4
Molecular Formula
C40H56O4
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.173