IngredientID 29822

Physalien

C72H116O4

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Herb: 7Ingredient: 1Target: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29822
Core Entity Id: 36329
Source Entity Count: 1
Preferred Name: Physalien
Name En
Pubchem Id: 5281250
Smiles Canonical: CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C
Molecular Formula: C72H116O4
Molecular Weight: 1045.7160
Inchikey: XACHQDDXHDTRLX-XLVVAOPESA-N
Inchi: InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1
Isomeric Smiles: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C
Cas Id
Ob Score
Mol Logp: 22.6118
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 40
Drug Likeness: 0.0350
Polar Surface Area: 53.0000
Molecular Volume: 849.0000
Alogp: 23.0000

Names

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

Name

Physalien

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Physalien

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Physalien

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Physalien

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

physalien

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3R,3R')-beta,beta-Carotene-3,3'-diyl dipalmitate

Role

alias

Source

HERB_v2

Preferred

Name

(3R,3R')-beta,beta-Carotene-3,3'-diyl dipalmitate

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3R')-beta,beta-Carotene-3,3'-diyl dipalmitate

Role

alias

Source

TCMBank

Preferred

Name

144-67-2

Role

alias

Source

TCMBank

Preferred

Name

144-67-2

Role

alias

Source

itcmdb_public

Preferred

Name

144-67-2

Role

alias

Source

HERB_v2

Preferred

Name

570944I2YB

Role

alias

Source

HERB_v2

Preferred

Name

570944I2YB

Role

alias

Source

TCMBank

Preferred

Name

570944I2YB

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQY9X

Role

alias

Source

TCMBank

Preferred

Name

Ambap144-67-2

Role

alias

Source

TCMBank

Preferred

Name

C08609

Role

alias

Source

TCMBank

Preferred

Name

CAS-144-67-2

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8183

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8183

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8183

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2359253

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_CID_28633

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_GSID_48707

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_RID_82903

Role

alias

Source

TCMBank

Preferred

Name

DTXSID6048707

Role

alias

Source

TCMBank

Preferred

Name

DTXSID6048707

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID6048707

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 205-635-9

Role

alias

Source

TCMBank

Preferred

Name

EINECS 205-635-9

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 205-635-9

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00198033

Role

alias

Source

TCMBank

Preferred

Name

NCGC00182606-01

Role

alias

Source

TCMBank

Preferred

Name

Physalien

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL21519

Role

alias

Source

TCMBank

Preferred

Name

Tox21_113106

Role

alias

Source

TCMBank

Preferred

Name

UNII-570944I2YB

Role

alias

Source

TCMBank

Preferred

Name

UNII-570944I2YB

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-570944I2YB

Role

alias

Source

HERB_v2

Preferred

Name

XACHQDDXHDTRLX-XLVVAOPESA-N

Role

alias

Source

TCMBank

Preferred

Name

Zeaxanthin dipalmitate

Role

alias

Source

TCMBank

Preferred

Name

Zeaxanthin dipalmitate

Role

alias

Source

itcmdb_public

Preferred

Name

Zeaxanthin dipalmitate

Role

alias

Source

HERB_v2

Preferred

Name

[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadec

Role

alias

Source

TCMBank

Preferred

Name

[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] hexadecanoate

Role

alias

Source

TCMBank

Preferred

Name

[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

beta,beta-Carotene-3,3'-diol, dihexadecanoate, (3R,3'R)-

Role

alias

Source

TCMBank

Preferred

Name

zeaxanthin dipalmitate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

枸杞

Role

TCM_name

Source

TCMBank

Preferred

Name

Lycium barbarum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3R,3R')-beta,beta-Carotene-3,3'-diyl dipalmitate144-67-2570944I2YBAC1NQY9XAmbap144-67-2C08609CAS-144-67-2CHEBI:8183CHEMBL2359253DSSTox_CID_28633DSSTox_GSID_48707DSSTox_RID_82903DTXSID6048707EINECS 205-635-9MFCD00198033NCGC00182606-01SCHEMBL21519Tox21_113106UNII-570944I2YBXACHQDDXHDTRLX-XLVVAOPESA-NZeaxanthin dipalmitate[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadec[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] hexadecanoate[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoatebeta,beta-Carotene-3,3'-diol, dihexadecanoate, (3R,3'R)-枸杞Lycium barbarum13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039746

Npass

NPC158565

Tcmid

17224

Sym Map

SMIT17206

Pub Chem

5281250

Tcmbank

TCMBANKIN021487TCMBANKIN013925

Etcm Ingredient

Physalienzeaxanthin dipalmitate

Itcmdb Generated

ITX-INGREDIENT-9DBB04EF7352ITX-INGREDIENT-608449B95BDFITX-INGREDIENT-8E427880E35A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1

Mol Wt

1045.715999999999

Smiles

CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C

37 Flag

C Count

Mol Log P

22.61180000000002

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XACHQDDXHDTRLX-XLVVAOPESA-N

Suppress

Tcm Name

枸杞

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/枸杞/Structure/zeaxanthin dipalmitate.mol2

Num Hdonors

Tcm Name En

Lycium barbarum

Level1 Name

13.补虚药(60-62)

Level2 Name

4.补阴药(17-17)

Num H Donors

Drug Likeness

0.035

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yin-tonifying medicinal

Isomeric Smiles

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C

Num H Acceptors

Canonical Smiles

CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C

Herb Alias Names

Zeaxanthin dipalmitate144-67-2UNII-570944I2YBEINECS 205-635-9570944I2YBCHEBI:8183[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoateDTXSID6048707(3R,3R')-beta,beta-Carotene-3,3'-diyl dipalmitate

Molecular Weight

1044.890

Molecular Volume

849

Molecular Weight

1045.7 g/mol

Molecular Formula

C72H116O4

Molecular Formula

C72H116O4

Molecular Formula

C72H116O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.996

Quantitative Estimate Of Drug Likeness（Qed）

0.035