IngredientID 22981

Isosativan

C17H18O4

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Herb: 5Ingredient: 1Target: 12Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22981
Core Entity Id: 28731
Source Entity Count: 1
Preferred Name: Isosativan
Name En
Pubchem Id: 14058036
Smiles Canonical: COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O
Molecular Formula: C17H18O4
Molecular Weight: 286.3270
Inchikey: FWAWTPASGRNXTO-LBPRGKRZSA-N
Inchi: InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1
Isomeric Smiles: COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)OC)OC2)O
Cas Id: 60102-29-6
Ob Score: 8.2389
Mol Logp: 3.1281
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.9410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Iso-Sativan

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Iso-sativan

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isosativan

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isosativan

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isosativan

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

isosativan

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

昆明鸡血藤

Role

TCM_name

Source

TCMBank

Preferred

Name

KUN MING JI XUE TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Diels Millettia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2'-Hydroxy-7,4'-dimethoxyisoflavan

Role

alias

Source

TCMBank

Preferred

Name

2'-Hydroxy-7,4'-dimethoxyisoflavan

Role

alias

Source

SymMap_v2

Preferred

Name

2'-Isoflavanol, 4',7-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

2'-Isoflavanol, 4',7-dimethoxy-

Role

alias

Source

SymMap_v2

Preferred

Name

2'-hydroxy-4',7-dimethoxyisoflavan

Role

alias

Source

TCMBank

Preferred

Name

2'-hydroxy-4',7-dimethoxyisoflavan

Role

alias

Source

SymMap_v2

Preferred

Name

2-(3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl)-5-methoxyphenol

Role

alias

Source

SymMap_v2

Preferred

Name

2-(3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl)-5-methoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

2-[(3R)-3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl]-5-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

2-[(3R)-3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl]-5-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

3722-59-6

Role

alias

Source

TCMBank

Preferred

Name

3722-59-6

Role

alias

Source

SymMap_v2

Preferred

Name

5-Methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol

Role

alias

Source

SymMap_v2

Preferred

Name

5-Methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol #

Role

alias

Source

TCMBank

Preferred

Name

5-methoxy-2-(7-methoxychroman-3-yl)phenol

Role

alias

Source

SymMap_v2

Preferred

Name

5-methoxy-2-(7-methoxychroman-3-yl)phenol

Role

alias

Source

TCMBank

Preferred

Name

60102-29-6

Role

alias

Source

HERB_v2

Preferred

Name

60102-29-6

Role

alias

Source

itcmdb_public

Preferred

Name

60102-29-6

Role

alias

Source

TCMBank

Preferred

Name

60102-29-6

Role

alias

Source

SymMap_v2

Preferred

Name

AC1LBZDQ

Role

alias

Source

TCMBank

Preferred

Name

AC1LBZDQ

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS032962460

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032962460

Role

alias

Source

HERB_v2

Preferred

Name

CTK8I4645

Role

alias

Source

SymMap_v2

Preferred

Name

CTK8I4645

Role

alias

Source

TCMBank

Preferred

Name

DA-54457

Role

alias

Source

itcmdb_public

Preferred

Name

DA-54457

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001161805

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001161805

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8854

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8854

Role

alias

Source

HERB_v2

Preferred

Name

FWAWTPASGRNXTO-UHFFFAOYSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

FWAWTPASGRNXTO-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

Isosativan

Role

alias

Source

TCMBank

Preferred

Name

Isosativan

Role

alias

Source

itcmdb_public

Preferred

Name

Isosativan

Role

alias

Source

HERB_v2

Preferred

Name

Isosativan

Role

alias

Source

SymMap_v2

Preferred

Name

LMPK12080030

Role

alias

Source

SymMap_v2

Preferred

Name

LMPK12080030

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 2-(3,4-dihydro-7-methoxy-2H-1-benzopyran-3-yl)-5-methoxy-

Role

alias

Source

SymMap_v2

Preferred

Name

Phenol, 2-(3,4-dihydro-7-methoxy-2H-1-benzopyran-3-yl)-5-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

XI161833

Role

alias

Source

HERB_v2

Preferred

Name

XI161833

Role

alias

Source

itcmdb_public

Preferred

Name

(3S)-7-O-Methylvestitol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S)-7-O-methylvestitol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3s)-7-o-methylvestitol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3s)-2'-hydroxy-7 ,4'-dimethoxyisoflavan

Role

alias

Source

itcmdb_public

Preferred

Name

5-methoxy-2-((3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol

Role

alias

Source

HERB_v2

Preferred

Name

5-methoxy-2-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]phenol

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL268317

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Iso-Sativan昆明鸡血藤KUN MING JI XUE TENGDiels Millettia2'-Hydroxy-7,4'-dimethoxyisoflavan2'-Isoflavanol, 4',7-dimethoxy-2'-hydroxy-4',7-dimethoxyisoflavan2-(3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl)-5-methoxyphenol2-[(3R)-3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl]-5-methoxyphenol3722-59-65-Methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol5-Methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol #5-methoxy-2-(7-methoxychroman-3-yl)phenol60102-29-6AC1LBZDQAKOS032962460CTK8I4645DA-54457DTXSID001161805FS-8854FWAWTPASGRNXTO-UHFFFAOYSA-NLMPK12080030Phenol, 2-(3,4-dihydro-7-methoxy-2H-1-benzopyran-3-yl)-5-methoxy-XI161833(3S)-7-O-Methylvestitol(3s)-2'-hydroxy-7 ,4'-dimethoxyisoflavan5-methoxy-2-((3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol5-methoxy-2-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]phenolCHEMBL268317

Cross References

Trusted external identifiers retained for this final record.

Cas

60102-29-6

Herb

HBIN031219HBIN031220HBIN009696

Npass

NPC45554NPC283049

Tcmid

116933665935699

Tcmsp

MOL000509

Sym Map

SMIT00405SMIT24631SMIT19830

Tcm Id

3344

Pub Chem

1405803659162444446856

Tcmbank

TCMBANKIN003357TCMBANKIN061704TCMBANKIN021502

Etcm Ingredient

isosativan

Itcmdb Generated

ITX-INGREDIENT-B06514335CC7ITX-INGREDIENT-D227D263B421ITX-INGREDIENT-EC145C9A3A7DITX-INGREDIENT-EC19D34A2817

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1

Mol Wt

286.327

Cas Id

60102-29-6

Smiles

COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O

Mol Log P

3.128100000000002

Version

v1,v2v2

In Ch Ikey

FWAWTPASGRNXTO-LBPRGKRZSA-N

Ob Score

8.2389335488.2389348.239

Suppress

Tcm Name

昆明鸡血藤

Tcm Name2

KUN MING JI XUE TENG

Mol2 Path

/TCM_database/2007_3d_all/11696.mol2

Reference

2205

Num Hdonors

Tcm Name En

Diels Millettia

Drug Likeness

0.941

Num Hacceptors

Isomeric Smiles

COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)OC)OC2)O

Molecule Weight

286.35

Canonical Smiles

COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O

Herb Alias Names

60102-29-6DTXSID001161805AKOS032962460FS-8854DA-54457XI1618332-[(3R)-3,4-Dihydro-7-methoxy-2H-1-benzopyran-3-yl]-5-methoxyphenol

Molecular Weight

284.100

Molecular Weight

286.32

Molecule Formula

C17H16O4

Molecular Formula

C17H16O4

Molecular Formula

C17H18O4

Molecular Formula

C17H18O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.912

Quantitative Estimate Of Drug Likeness（Qed）

0.938