Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3320
- Core Entity Id
- 6876
- Source Entity Count
- 1
- Preferred Name
- 3,4-didehydroxy-3'-deoxycapsanthin
- Name En
- Pubchem Id
- 23249552
- Smiles Canonical
- CC1=C(C(CC=C1)(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
- C40H54O
- Molecular Weight
- 550.8710
- Inchikey
- ZFQAIKNKCQDPPB-BKGWKKLQSA-N
- Inchi
- InChI=1S/C40H54O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-15,17-27H,16,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1
- Isomeric Smiles
- CC1=C(C(CC=C1)(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
- 11.6407
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Didehydroxy-3'-deoxycapsanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-Didehydroxy-3'-deoxycapsanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-didehydroxy-3'-deoxycapsanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-didehydroxy-3'-deoxycapsanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红海椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-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
No
Name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-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
No
Name
3,4-Dehydroxy-3'-deoxycapsanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dehydroxy-3'-deoxycapsanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:177054
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:177054
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q63396485
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63396485
Role
alias
Source
itcmdb_public
Preferred
No
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)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one3,4-Dehydroxy-3'-deoxycapsanthinCHEBI:177054Q63396485
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007338
Tcmid
5471
Pub Chem
23249552
Tcmbank
TCMBANKIN045449
Etcm Ingredient
3,4-Didehydroxy-3'-deoxycapsanthin
Itcmdb Generated
ITX-INGREDIENT-7F05680AED40
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H54O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-15,17-27H,16,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1
Mol Wt
550.8710000000003
Mol Log P
11.64069999999998
In Ch Ikey
ZFQAIKNKCQDPPB-BKGWKKLQSA-N
Tcm Name
红海椒
Tcm Name2
HONG HAI JIAO
Mol2 Path
/TCM_database/2007_3d_all/05472.mol2
Reference
3007
Num Hdonors
0
Tcm Name En
Sweet Pepper
Drug Likeness
0.185
Num Hacceptors
1
Isomeric Smiles
CC1=C(C(CC=C1)(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)(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
3,4-Dehydroxy-3'-deoxycapsanthinCHEBI:177054Q63396485(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Molecular Weight
550.420
Molecular Formula
C40H54O
Molecular Formula
C40H54O
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.840
Quantitative Estimate Of Drug Likeness（Qed）
0.185