ITCMDBv1
IngredientID 27664

Nirtetralin

C24H30O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27664
Core Entity Id
33932
Source Entity Count
1
Preferred Name
Nirtetralin
Name En
Pubchem Id
182644
Smiles Canonical
COCC1CC2=CC3=C(C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3
Molecular Formula
C24H30O7
Molecular Weight
430.4970
Inchikey
LHQDZANQXMRHIV-LZJOCLMNSA-N
Inchi
InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1
Isomeric Smiles
COC[C@H]1CC2=CC3=C(C(=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3
Cas Id
Ob Score
Mol Logp
3.6543
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
8
Drug Likeness
0.6330
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nirtetralin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nirtetralin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nirtetralin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nirtetralin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
( inverted exclamation markA)-Nirtetralin
Role
alias
Source
HERB_v2
Preferred
No
Name
( inverted exclamation markA)-Nirtetralin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+-)-Nirtetralin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+-)-Nirtetralin
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo(f)(1,3)benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
50656-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
50656-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
78185-63-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
78185-63-4
Role
alias
Source
HERB_v2
Preferred
No
Name
84YF82N9YT
Role
alias
Source
HERB_v2
Preferred
No
Name
84YF82N9YT
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5R,6S,7S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5R,6S,7S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5alpha,6beta,7alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5alpha,6beta,7alpha)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

( inverted exclamation markA)-Nirtetralin(+-)-Nirtetralin(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo(f)(1,3)benzodioxole(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole50656-78-578185-63-484YF82N9YTNaphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5R,6S,7S)-rel-Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5alpha,6beta,7alpha)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037016
Tcmid
15615
Pub Chem
18264451534489
Tcmbank
TCMBANKIN049574
Etcm Ingredient
Nirtetralin
Itcmdb Generated
ITX-INGREDIENT-663A2B986400

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1
Mol Wt
430.4970000000002
Smiles
COCC1CC2=CC3=C(C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3
Mol Log P
3.654300000000004
In Ch Ikey
LHQDZANQXMRHIV-LZJOCLMNSA-N
Mol2 Path
/TCM_database/2007_3d_all/15624.mol2
Reference
2675, 2676
Num Hdonors
0
Drug Likeness
0.633
Num Hacceptors
7
Isomeric Smiles
COC[C@H]1CC2=CC3=C(C(=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3
Canonical Smiles
COCC1CC2=CC3=C(C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3
Herb Alias Names
(+-)-Nirtetralin50656-78-5( inverted exclamation markA)-Nirtetralin84YF82N9YT(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxoleNaphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5alpha,6beta,7alpha)-Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5R,6S,7S)-rel-78185-63-4(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo(f)(1,3)benzodioxole
Molecular Weight
430.200
Molecular Weight
430.5 g/mol
Molecular Formula
C24H30O7
Molecular Formula
C24H30O7
Molecular Formula
C24H30O7
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.343
Quantitative Estimate Of Drug Likeness（Qed）
0.633