Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13784
- Core Entity Id
- 18491
- Source Entity Count
- 1
- Preferred Name
- Carotenoid
- Name En
- Pubchem Id
- 152743345
- Smiles Canonical
- CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)C)C
- Molecular Formula
- C40H56O2
- Molecular Weight
- 568.8860
- Inchikey
- KBPHJBAIARWVSC-TWGKZGRNSA-N
- Inchi
- InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13?,18-14+,23-21?,24-22+,29-15?,30-16+,31-19?,32-20+/t35-,36+,37-/m0/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=CC=C(C)C=C[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
- Cas Id
- 8327-39-8
- Ob Score
- 40.7596
- Mol Logp
- 10.4033
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carotenoid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Carotenoid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carotenoid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carotenoid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
carotenoid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
carotenoid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
8327-39-8
Herb
HBIN019763
Npass
NPC261681
Tcmid
32676
Tcmsp
MOL010228
Sym Map
SMIT11290
Pub Chem
152743345
Tcmbank
TCMBANKIN010377
Etcm Ingredient
carotenoid
Itcmdb Generated
ITX-INGREDIENT-4C20DA4ADEFB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13?,18-14+,23-21?,24-22+,29-15?,30-16+,31-19?,32-20+/t35-,36+,37-/m0/s1
Mol Wt
568.8860000000002
Cas Id
8327-39-8
Smiles
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)C)C
Mol Log P
10.40329999999999
Version
v1,v2
In Ch Ikey
KBPHJBAIARWVSC-TWGKZGRNSA-N
Ob Score
40.75960840.7596081340.76
Suppress
0
Num Hdonors
2
Drug Likeness
0.203
Num Hacceptors
2
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=CC=C(C)C=C[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
Molecule Weight
568.96
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
Herb Alias Names
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
Molecular Weight
568.430
Molecular Weight
568.96
Molecular Formula
C40H56O2
Molecular Formula
C40H56O2
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.203