IngredientID 9039

Isoarborinol

C30H50O

Relationship Network

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Herb: 12Ingredient: 1Target: 4Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9039
Core Entity Id: 13213
Source Entity Count: 1
Preferred Name: Isoarborinol
Name En
Pubchem Id: 12305182
Smiles Canonical: CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: VWYANPOOORUCFJ-MBVQSDBHSA-N
Inchi: InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1
Isomeric Smiles: CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C
Cas Id: 5532-41-2
Ob Score: 17.6610
Mol Logp: 8.0248
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.4210
Polar Surface Area: 20.2000
Molecular Volume
Alogp

Names

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

Name

9(11)-arborinen-3-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

9(11)-arborinen-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

9(11)-arborinen-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoarborinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoarborinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoarborinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isoarborinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

isoarborinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-isoarborinol

Role

alias

Source

HERB_v2

Preferred

Name

(+)-isoarborinol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Role

alias

Source

HERB_v2

Preferred

Name

3beta-Arborinol

Role

alias

Source

HERB_v2

Preferred

Name

3beta-Arborinol

Role

alias

Source

itcmdb_public

Preferred

Name

5532-41-2

Role

alias

Source

itcmdb_public

Preferred

Name

5532-41-2

Role

alias

Source

HERB_v2

Preferred

Name

74JE8XL7LQ

Role

alias

Source

itcmdb_public

Preferred

Name

74JE8XL7LQ

Role

alias

Source

HERB_v2

Preferred

Name

Arborinol B

Role

alias

Source

HERB_v2

Preferred

Name

Arborinol B

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80835

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80835

Role

alias

Source

HERB_v2

Preferred

Name

D:C-Friedo-B':A'-neogammacer-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

D:C-Friedo-B':A'-neogammacer-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Sorghumol

Role

alias

Source

HERB_v2

Preferred

Name

Sorghumol

Role

alias

Source

itcmdb_public

Preferred

Name

sorghumol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3R,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysen-9-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Role

alias

Source

HERB_v2

Preferred

Name

90582-44-8

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032962382

Role

alias

Source

itcmdb_public

Preferred

Name

FS-9142

Role

alias

Source

itcmdb_public

Preferred

Name

中国绣球;臭山羊;印度白茅;钩毛茜草;荩草

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHONG GUO XIU QIU;CHOU SHAN YANG;YIN DU BAI MAO;GOU MAO QIAN CAO;JIN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Hydrangea;Japanese Orixa;Cogon Satintail;Hookedhair Madder;Acuteangle Hedyotis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Arborinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,3aS,5aS,5bS,7aR,9R,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Role

alias

Source

HERB_v2

Preferred

Name

arborinol

Role

alias

Source

TCMBank

Preferred

Name

9(11)-fernen-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Fernenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

fernenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3-Hydroxydiploptene

Role

alias

Source

itcmdb_public

Preferred

Name

4966-00-1

Role

alias

Source

TCMBank

Preferred

Name

C16958

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80823

Role

alias

Source

HERB_v2

Preferred

Name

Q27149866

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

9(11)-arborinen-3-ol(+)-isoarborinol(3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol3beta-Arborinol5532-41-274JE8XL7LQArborinol BCHEBI:80835D:C-Friedo-B':A'-neogammacer-9(11)-en-3-ol, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-Sorghumol(3R,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysen-9-ol(3R,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol90582-44-8AKOS032962382FS-9142中国绣球;臭山羊;印度白茅;钩毛茜草;荩草ZHONG GUO XIU QIU;CHOU SHAN YANG;YIN DU BAI MAO;GOU MAO QIAN CAO;JIN CAOChinese Hydrangea;Japanese Orixa;Cogon Satintail;Hookedhair Madder;Acuteangle HedyotisArborinol(3S,3aS,5aS,5bS,7aR,9R,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol9(11)-fernen-3-olFernenol(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol3-Hydroxydiploptene4966-00-1C16958CHEBI:80823Q27149866

Cross References

Trusted external identifiers retained for this final record.

Cas

5532-41-24966-00-1

Herb

HBIN013961HBIN030436HBIN044405HBIN016594HBIN013971HBIN026449

Npass

NPC173319NPC119504NPC140703

Tcmid

112313373116157758

Tcmsp

MOL001874MOL005832MOL001869MOL005745

Sym Map

SMIT04225SMIT07535SMIT00124

Tcm Id

246517326216472003143737320

Pub Chem

12305182137704887918852321230517712305178

Tcmbank

TCMBANKIN000618TCMBANKIN002899TCMBANKIN021438TCMBANKIN053248TCMBANKIN002370TCMBANKIN001013TCMBANKIN017956

Etcm Ingredient

isoarborinolArborinol

Itcmdb Generated

ITX-INGREDIENT-32A77714C2DBITX-INGREDIENT-73FC658051F7ITX-INGREDIENT-2D9A601039DE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1

Mol Wt

426.7290000000002

Cas Id

5532-41-2

Smiles

CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C

Mol Log P

8.02480000000001

Version

v1,v2

In Ch Ikey

VWYANPOOORUCFJ-MBVQSDBHSA-N

Ob Score

17.66117.6611915217.661192

Suppress

Tcm Name

中国绣球;臭山羊;印度白茅;钩毛茜草;荩草

Tcm Name2

ZHONG GUO XIU QIU;CHOU SHAN YANG;YIN DU BAI MAO;GOU MAO QIAN CAO;JIN CAO

Mol2 Path

/TCM_database/2003_3d_all/4337.mol2

Reference

6, 1521, 3069

Num Hdonors

Tcm Name En

Chinese Hydrangea;Japanese Orixa;Cogon Satintail;Hookedhair Madder;Acuteangle Hedyotis

Drug Likeness

0.421

Num Hacceptors

Isomeric Smiles

CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C

Molecule Weight

426.8

Canonical Smiles

CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C

Molecular Weight

426.390

Molecular Weight

426.72

Molecule Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.925

Quantitative Estimate Of Drug Likeness（Qed）

0.421