IngredientID 29856

Phytofluene

C40H62

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 12Ingredient: 1Links: 12

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29856
Core Entity Id: 36368
Source Entity Count: 1
Preferred Name: Phytofluene
Name En
Pubchem Id: 6436722
Smiles Canonical: C(/C([H])([H])[H])(\C([H])([H])[H])=C([H])/C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])/C([H] )=C(/C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H]
Molecular Formula: C40H62
Molecular Weight: 542.9360
Inchikey: OVSVTCFNLSGAMM-OUOOUFEBSA-N
Inchi: InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
Isomeric Smiles: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
Cas Id: 540-05-6
Ob Score: 43.1817
Mol Logp: 13.6100
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 19
Drug Likeness: 0.1120
Polar Surface Area: 0.0000
Molecular Volume: 461.0000
Alogp: 14.0000

Names

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

Name

Phytofluene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Phytofluene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Phytofluene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

phytofluene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

phytofluene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

陈皮

Role

TCM_name

Source

TCMBank

Preferred

Name

Pericarpium Citri Reticulatae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

Role

alias

Source

HERB_v2

Preferred

Name

(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

Role

alias

Source

itcmdb_public

Preferred

Name

(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

Role

alias

Source

HERB_v2

Preferred

Name

(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

Role

alias

Source

itcmdb_public

Preferred

Name

27664-65-9

Role

alias

Source

itcmdb_public

Preferred

Name

27664-65-9

Role

alias

Source

HERB_v2

Preferred

Name

540-05-6

Role

alias

Source

itcmdb_public

Preferred

Name

540-05-6

Role

alias

Source

HERB_v2

Preferred

Name

6NUO4W7YQ6

Role

alias

Source

HERB_v2

Preferred

Name

6NUO4W7YQ6

Role

alias

Source

itcmdb_public

Preferred

Name

7,7',8,8',11,12-hexahydro-psi,psi-carotene

Role

alias

Source

itcmdb_public

Preferred

Name

7,7',8,8',11,12-hexahydro-psi,psi-carotene

Role

alias

Source

HERB_v2

Preferred

Name

7,8,11,12,7',8'-hexahydro-psi,psi-carotene

Role

alias

Source

HERB_v2

Preferred

Name

7,8,11,12,7',8'-hexahydro-psi,psi-carotene

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6NUO4W7YQ6

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6NUO4W7YQ6

Role

alias

Source

HERB_v2

Preferred

Name

all-trans-phytofluene

Role

alias

Source

itcmdb_public

Preferred

Name

all-trans-phytofluene

Role

alias

Source

HERB_v2

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

陈皮Pericarpium Citri Reticulatae(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene27664-65-9540-05-66NUO4W7YQ67,7',8,8',11,12-hexahydro-psi,psi-carotene7,8,11,12,7',8'-hexahydro-psi,psi-caroteneUNII-6NUO4W7YQ6all-trans-phytofluene5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

540-05-6

Herb

HBIN039792

Npass

NPC214285

Tcmid

17250

Tcmsp

MOL002707

Sym Map

SMIT04900

Pub Chem

6436722

Tcmbank

TCMBANKIN045916

Etcm Ingredient

phytofluene

Itcmdb Generated

ITX-INGREDIENT-8CCC45A65E96

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

Mol Wt

542.9360000000004

Cas Id

540-05-6

Smiles

C(/C([H])([H])[H])(\C([H])([H])[H])=C([H])/C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])/C([H] )=C(/C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H]

37 Flag

C Count

Mol Log P

13.60999999999997

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

OVSVTCFNLSGAMM-OUOOUFEBSA-N

Ob Score

43.18172643.1817262643.182

Suppress

Tcm Name

陈皮

Mol2 Path

/TCM_database/5.理气药(22-22)/陈皮/structure/phytofluene.mol2

Num Hdonors

Tcm Name En

Pericarpium Citri Reticulatae

Level1 Name

5.理气药(22-22)

Num H Donors

Drug Likeness

0.112

Num Hacceptors

Level1 Name En

qi-regulating medicinal

Isomeric Smiles

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C

Molecule Weight

543.02

Num H Acceptors

Canonical Smiles

CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C

Herb Alias Names

all-trans-phytofluene540-05-6(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene7,7',8,8',11,12-hexahydro-psi,psi-carotene7,8,11,12,7',8'-hexahydro-psi,psi-carotene6NUO4W7YQ627664-65-9(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaeneUNII-6NUO4W7YQ6

Molecular Weight

542.490

Molecular Volume

461

Molecular Weight

543

Molecular Formula

C40H62

Molecular Formula

C40H62

Molecular Formula

C40H62

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.917

Quantitative Estimate Of Drug Likeness（Qed）

0.112