IngredientID 14331

Codonopsine

C14H21NO4

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14331
Core Entity Id: 19096
Source Entity Count: 1
Preferred Name: Codonopsine
Name En
Pubchem Id: 21160900
Smiles Canonical: CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O
Molecular Formula: C14H21NO4
Molecular Weight: 267.3250
Inchikey: JRHJXXLCNATYLS-SOOLLQOPSA-N
Inchi: InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1
Isomeric Smiles: CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O
Cas Id: 26989-20-8
Ob Score: 38.7240
Mol Logp: 0.8006
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.2100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Chrysanthemaxanthin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chrysanthemaxanthin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Chrysanthemaxanthin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chrysanthemaxanthin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Chrysanthemaxanthin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Codonopsine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Codonopsine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Codonopsine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Codonopsine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Codonopsine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

Role

alias

Source

TCMBank

Preferred

Name

(3S,3'R,5R,6'R,8S)-5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene-3,3'-diol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,3'R,5R,6'R,8S)-5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene-3,3'-diol

Role

alias

Source

itcmdb_public

Preferred

Name

.alpha.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-

Role

alias

Source

TCMBank

Preferred

Name

.alpha.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, all-trans-

Role

alias

Source

TCMBank

Preferred

Name

.beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-

Role

alias

Source

TCMBank

Preferred

Name

.beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)-

Role

alias

Source

TCMBank

Preferred

Name

.beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol #

Role

alias

Source

TCMBank

Preferred

Name

2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

Role

alias

Source

TCMBank

Preferred

Name

26989-20-8

Role

alias

Source

TCMBank

Preferred

Name

26989-20-8

Role

alias

Source

itcmdb_public

Preferred

Name

26989-20-8

Role

alias

Source

HERB_v2

Preferred

Name

27780-11-6

Role

alias

Source

itcmdb_public

Preferred

Name

27780-11-6

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9D48

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9D48

Role

alias

Source

TCMBank

Preferred

Name

AC1L9D48

Role

alias

Source

HERB_v2

Preferred

Name

AC1NTA37

Role

alias

Source

TCMBank

Preferred

Name

C10137

Role

alias

Source

itcmdb_public

Preferred

Name

C10137

Role

alias

Source

HERB_v2

Preferred

Name

C10137

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3805

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3805

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3805

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4572262

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4572262

Role

alias

Source

HERB_v2

Preferred

Name

Chrysanthemaxanthin [MI]

Role

alias

Source

HERB_v2

Preferred

Name

Chrysanthemaxanthin [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Chrysanthemaxanthin, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

Chrysanthemaxanthin, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

Chrysanthemaxanthin, all-trans-

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60331887

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60331887

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60331887

Role

alias

Source

itcmdb_public

Preferred

Name

JRHJXXLCNATYLS-OMSIYMKDSA-N

Role

alias

Source

TCMBank

Preferred

Name

NCGC00160242-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00160242-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00160242-01

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106201

Role

alias

Source

HERB_v2

Preferred

Name

Q27106201

Role

alias

Source

itcmdb_public

Preferred

Name

SMW4B4AB1F

Role

alias

Source

HERB_v2

Preferred

Name

SMW4B4AB1F

Role

alias

Source

itcmdb_public

Preferred

Name

STOCK1N-18670

Role

alias

Source

TCMBank

Preferred

Name

UNII-SMW4B4AB1F

Role

alias

Source

HERB_v2

Preferred

Name

UNII-SMW4B4AB1F

Role

alias

Source

itcmdb_public

Preferred

Name

beta,epsilon-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)-

Role

alias

Source

HERB_v2

Preferred

Name

chrysanthemaxanthin

Role

alias

Source

TCMBank

Preferred

Name

codonopsine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Chrysanthemaxanthin(2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol(3S,3'R,5R,6'R,8S)-5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene-3,3'-diol.alpha.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-.alpha.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, all-trans-.beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-.beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol #2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol26989-20-827780-11-6AC1L9D48AC1NTA37C10137CHEBI:3805CHEMBL4572262Chrysanthemaxanthin [MI]Chrysanthemaxanthin, (+)-Chrysanthemaxanthin, all-trans-DTXSID60331887JRHJXXLCNATYLS-OMSIYMKDSA-NNCGC00160242-01Q27106201SMW4B4AB1FSTOCK1N-18670UNII-SMW4B4AB1Fbeta,epsilon-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)-

Cross References

Trusted external identifiers retained for this final record.

Cas

26989-20-8

Herb

HBIN020427HBIN021218

Npass

NPC143586NPC44512

Tcmid

35923886

Tcmsp

MOL004492MOL008395

Sym Map

SMIT06410SMIT09695SMIT14654SMIT14725

Tcm Id

2458555445739

Pub Chem

211609004426315376313

Tcmbank

TCMBANKIN021797TCMBANKIN030912

Etcm Ingredient

ChrysanthemaxanthinCodonopsine

Itcmdb Generated

ITX-INGREDIENT-0B8E50E335E6ITX-INGREDIENT-34750D55D4E5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36-,40+/m0/s1

Mol Wt

267.325584.8850000000003

Cas Id

26989-20-8

Smiles

CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)OCC1C(C(C(N1C)C2=CC(=C(C=C2)OC)OC)O)O

Mol Log P

0.80069.614499999999996

Version

v1,v2

In Ch Ikey

JRHJXXLCNATYLS-SOOLLQOPSA-NWCNPJVPXLWJQIR-HKSFMPNISA-N

Ob Score

38.72398138.7239811538.72445.83445.83423645.83423636

Suppress

Num Hdonors

Drug Likeness

0.210.848

Num Hacceptors

Isomeric Smiles

CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)OC[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=C(C=C2)OC)OC)O)O

Molecule Weight

267.36584.96

Canonical Smiles

CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)OCC1C(C(C(N1C)C2=CC(=C(C=C2)OC)OC)O)O

Herb Alias Names

Chrysanthemaxanthin [MI]Chrysanthemaxanthin, (+)-UNII-SMW4B4AB1FSMW4B4AB1F27780-11-6(3S,3'R,5R,6'R,8S)-5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene-3,3'-diolbeta,epsilon-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)-.beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)-(3S,3'R,5R,6'R,8S)-5,8-EPOXY-5,8-DIHYDRO-.BETA.,.EPSILON.-CAROTENE-3,3'-DIOL

Molecular Weight

267.150584.420

Molecular Weight

267.32

Molecule Formula

C14H21NO4C40H56O3

Molecular Formula

C14H21NO4C40H56O3

Molecular Formula

C14H21NO4

Molecular Formula

C14H21NO4C40H56O3

Num Rotatable Bonds

Link Ingredient Id

6410.09695.0

Fda Maximum Daily Dose (Fdamdd)

0.1890.998

Quantitative Estimate Of Drug Likeness（Qed）

0.2100.848