IngredientID 9879

Ai3-23133

C10H16O

Relationship Network

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Herb: 10Ingredient: 1Target: 12Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9879
Core Entity Id: 14149
Source Entity Count: 1
Preferred Name: Ai3-23133
Name En
Pubchem Id: 88298
Smiles Canonical: CC1=CC(C2CC1C2(C)C)O
Molecular Formula: C10H16O
Molecular Weight: 152.2370
Inchikey: WONIGEXYPVIKFS-VGMNWLOBSA-N
Inchi: InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m1/s1
Isomeric Smiles: CC1=C[C@@H]([C@@H]2C[C@H]1C2(C)C)O
Cas Id: 22339-08-8
Ob Score: 52.0080
Mol Logp: 1.9695
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.5260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ai3-23133

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Trans-Verbenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

AI3-23133

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ai3-23133

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ai3-23133

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ai3-23133

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trans-Verbenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Trans-verbenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trans-verbenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

trans-Verbenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-trans-verbenol

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-trans-verbenol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2S,5R)-4,7,7-trimethyl-2-bicyclo[3.1.1]hept-3-enol

Role

alias

Source

TCMBank

Preferred

Name

(1R,2S,5R)-4,7,7-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(1R-(1alpha,2alpha,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(1S,2R,5S)-4,7,7-trimethyl-2-bicyclo[3.1.1]hept-3-enol

Role

alias

Source

TCMBank

Preferred

Name

(1S,2R,5S)-4,7,7-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(1S-(1alpha,2alpha,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(1alpha,2alpha,5alpha)-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(1r,2s,5r)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1r,2s,5r)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

1820-09-3

Role

alias

Source

HERB_v2

Preferred

Name

1820-09-3

Role

alias

Source

TCMBank

Preferred

Name

1820-09-3

Role

alias

Source

itcmdb_public

Preferred

Name

18881-04-4

Role

alias

Source

TCMBank

Preferred

Name

19890-02-9

Role

alias

Source

TCMBank

Preferred

Name

1S-cis-Verbenol

Role

alias

Source

TCMBank

Preferred

Name

22339-08-8

Role

alias

Source

itcmdb_public

Preferred

Name

22339-08-8

Role

alias

Source

TCMBank

Preferred

Name

22339-08-8

Role

alias

Source

HERB_v2

Preferred

Name

3GPQ3N9L8Q

Role

alias

Source

HERB_v2

Preferred

Name

3GPQ3N9L8Q

Role

alias

Source

itcmdb_public

Preferred

Name

4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

TCMBank

Preferred

Name

5E8197JSI1

Role

alias

Source

HERB_v2

Preferred

Name

5E8197JSI1

Role

alias

Source

itcmdb_public

Preferred

Name

AI3-23135

Role

alias

Source

TCMBank

Preferred

Name

Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-

Role

alias

Source

TCMBank

Preferred

Name

Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2R,5S)-

Role

alias

Source

TCMBank

Preferred

Name

Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, trans-(-)-

Role

alias

Source

TCMBank

Preferred

Name

EINECS 217-335-5

Role

alias

Source

TCMBank

Preferred

Name

EINECS 243-407-0

Role

alias

Source

TCMBank

Preferred

Name

EINECS 244-920-2

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H

Role

alias

Source

TCMBank

Preferred

Name

Verbenol, (+/-)-trans-

Role

alias

Source

HERB_v2

Preferred

Name

Verbenol, (+/-)-trans-

Role

alias

Source

itcmdb_public

Preferred

Name

Verbenol, (R)-trans-

Role

alias

Source

HERB_v2

Preferred

Name

Verbenol, (R)-trans-

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC01081109

Role

alias

Source

TCMBank

Preferred

Name

ZINC02242636

Role

alias

Source

TCMBank

Preferred

Name

[1R-(1alpha,2alpha,5alpha)]-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

[1R-(1alpha,2alpha,5alpha)]-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-

Role

alias

Source

TCMBank

Preferred

Name

(S)-Cis-Verbenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(S)-cis-verbenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(s)-cis-verbenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(-)-Verbenol

Role

alias

Source

HERB_v2

Preferred

Name

(1S)-cis-verbenol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

1845-30-3

Role

alias

Source

itcmdb_public

Preferred

Name

Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2S,5S)-

Role

alias

Source

HERB_v2

Preferred

Name

Verbenol, (S)-cis-

Role

alias

Source

HERB_v2

Preferred

Name

XR9T57F48T

Role

alias

Source

HERB_v2

Preferred

Name

cis-Verbenol

Role

alias

Source

HERB_v2

Preferred

Name

Cis-Verbenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cis-verbenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-cis-verbenol

Role

alias

Source

HERB_v2

Preferred

Name

(1R)-cis-Verbenol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-cis-Verbenol

Role

alias

Source

HERB_v2

Preferred

Name

13040-03-4

Role

alias

Source

HERB_v2

Preferred

Name

UNII-T0QZZ8E09C

Role

alias

Source

HERB_v2

Preferred

Name

Verbenol, (+)-cis-

Role

alias

Source

itcmdb_public

Preferred

Name

Verbenol, (R)-cis-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Trans-Verbenol(+)-trans-verbenol(1R,2S,5R)-4,7,7-trimethyl-2-bicyclo[3.1.1]hept-3-enol(1R,2S,5R)-4,7,7-trimethylbicyclo[3.1.1]hept-3-en-2-ol(1R-(1alpha,2alpha,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol(1S,2R,5S)-4,7,7-trimethyl-2-bicyclo[3.1.1]hept-3-enol(1S,2R,5S)-4,7,7-trimethylbicyclo[3.1.1]hept-3-en-2-ol(1S-(1alpha,2alpha,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol(1alpha,2alpha,5alpha)-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol(1r,2s,5r)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol1820-09-318881-04-419890-02-91S-cis-Verbenol22339-08-83GPQ3N9L8Q4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol5E8197JSI1AI3-23135Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2R,5S)-Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, trans-(-)-EINECS 217-335-5EINECS 243-407-0EINECS 244-920-2InChI=1/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3HVerbenol, (+/-)-trans-Verbenol, (R)-trans-ZINC01081109ZINC02242636[1R-(1alpha,2alpha,5alpha)]-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-olbicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-(S)-Cis-Verbenol(-)-Verbenol(1S)-cis-verbenol(1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol1845-30-3Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2S,5S)-Verbenol, (S)-cis-XR9T57F48Tcis-Verbenol(+)-cis-verbenol(1R)-cis-Verbenol(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol(R)-cis-Verbenol13040-03-4UNII-T0QZZ8E09CVerbenol, (+)-cis-Verbenol, (R)-cis-

Cross References

Trusted external identifiers retained for this final record.

Cas

19890-02-922339-08-8473-67-61845-30-3

Herb

HBIN014929HBIN046860HBIN043423HBIN020962

Npass

NPC278872NPC293696NPC14949NPC154650

Tcmid

32759

Tcmsp

MOL003953MOL005534MOL012400MOL001115

Sym Map

SMIT05952SMIT07279SMIT13157SMIT03585

Pub Chem

882988966487839164888

Tcmbank

TCMBANKIN019203TCMBANKIN035819

Etcm Ingredient

(S)-cis-verbenolcis-Verbenol

Itcmdb Generated

ITX-INGREDIENT-FBB9C50295DCITX-INGREDIENT-47438D9DD30F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m1/s1

Mol Wt

152.237

Cas Id

22339-08-8

Smiles

CC1=CC(C2CC1C2(C)C)O

Mol Log P

1.9695

Version

v1,v2

In Ch Ikey

WONIGEXYPVIKFS-VGMNWLOBSA-N

Ob Score

52.0079816752.00798252.00852.03452.0343339652.034334

Suppress

Num Hdonors

Drug Likeness

0.526

Num Hacceptors

Isomeric Smiles

CC1=C[C@@H]([C@@H]2C[C@H]1C2(C)C)O

Molecule Weight

152.26

Canonical Smiles

CC1=CC(C2CC1C2(C)C)O

Herb Alias Names

trans-Verbenol22339-08-8(+)-trans-verbenolVerbenol, (R)-trans-(1r,2s,5r)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol1820-09-33GPQ3N9L8QVerbenol, (+/-)-trans-[1R-(1alpha,2alpha,5alpha)]-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol5E8197JSI1

Molecular Weight

152.120

Molecular Weight

152.23

Molecular Formula

C10H16O

Molecular Formula

C10H16O

Molecular Formula

C10H16O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.511

Quantitative Estimate Of Drug Likeness（Qed）

0.526